2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine

C18H30ClNO — CID 106456688

IUPAC2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
SMILESCC(C)COCCC(CNC(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-14(2)13-21-9-8-17(12-20-15(3)4)10-16-6-5-7-18(19)11-16/h5-7,11,14-15,17,20H,8-10,12-13H2,1-4H3
InChIKeyCYOWBDICAHLHPQ-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.56
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine

2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine (PubChem CID 106456688) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
PubChem CID106456688
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC Name2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
SMILESCC(C)COCCC(CNC(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-14(2)13-21-9-8-17(12-20-15(3)4)10-16-6-5-7-18(19)11-16/h5-7,11,14-15,17,20H,8-10,12-13H2,1-4H3
InChIKeyCYOWBDICAHLHPQ-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-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

2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
2-[(3-chlorophenyl)methyl]-5-methyl-N-propan-2-ylhexan-1-amine
CID 63523534
2-[(3-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529325
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
CID 62515777
N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456673
2-[(3-chlorophenyl)methyl]-3-methoxy-N-(2-methylpropyl)propan-1-amine
CID 103984352
2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
CID 65166180
2-[(3-chlorophenyl)methyl]-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 63522996
2-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylbutan-1-amine
CID 55135216
4-(3-chlorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64665001
2-[(3-chlorophenyl)methyl]-6-methoxy-N-methylhexan-1-amine
CID 104649236

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine (CID 106456688) is 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine is CC(C)COCCC(CNC(C)C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine?
The InChIKey is CYOWBDICAHLHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-14(2)13-21-9-8-17(12-20-15(3)4)10-16-6-5-7-18(19)11-16/h5-7,11,14-15,17,20H,8-10,12-13H2,1-4H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine?
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 106456688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).