1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine

C30H41Cl2FN2O — CID 159532401

IUPAC1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine
SMILESC=C(C(C)C)C(Cc1ccc(Cl)cc1)C1(N)CC1.CC(C)(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClN.C14H19ClFNO/c1-11(2)12(3)15(16(18)8-9-16)10-13-4-6-14(17)7-5-13;1-14(2,3)13(18)10(8-17)6-9-4-5-11(15)12(16)7-9/h4-7,11,15H,3,8-10,18H2,1-2H3;4-5,7,10H,6,8,17H2,1-3H3
InChIKeyMDDYPABUOMJKPE-UHFFFAOYSA-N
MW535.58 g/mol
LogP7.41
Rot. Bonds9

About 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine

1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine (PubChem CID 159532401) has the molecular formula C30H41Cl2FN2O and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine
PubChem CID159532401
Molecular FormulaC30H41Cl2FN2O
Molecular Weight535.58 g/mol
Exact Mass534.26
IUPAC Name1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine
SMILESC=C(C(C)C)C(Cc1ccc(Cl)cc1)C1(N)CC1.CC(C)(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClN.C14H19ClFNO/c1-11(2)12(3)15(16(18)8-9-16)10-13-4-6-14(17)7-5-13;1-14(2,3)13(18)10(8-17)6-9-4-5-11(15)12(16)7-9/h4-7,11,15H,3,8-10,18H2,1-2H3;4-5,7,10H,6,8,17H2,1-3H3
InChIKeyMDDYPABUOMJKPE-UHFFFAOYSA-N
XLogP7.41
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one
CID 157100598
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
CID 114013173
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
CID 130480157
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine?
The IUPAC name of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine (CID 159532401) is 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine.
What is the SMILES notation for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine?
The canonical SMILES for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine is C=C(C(C)C)C(Cc1ccc(Cl)cc1)C1(N)CC1.CC(C)(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine?
The InChIKey is MDDYPABUOMJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN.C14H19ClFNO/c1-11(2)12(3)15(16(18)8-9-16)10-13-4-6-14(17)7-5-13;1-14(2,3)13(18)10(8-17)6-9-4-5-11(15)12(16)7-9/h4-7,11,15H,3,8-10,18H2,1-2H3;4-5,7,10H,6,8,17H2,1-3H3.
What are the key properties of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine?
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine has a molecular weight of 535.58 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine is sourced from PubChem (CID 159532401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).