N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine

C18H28ClNO — CID 64740154

IUPACN-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OC2CCC(C)C(C)C2)c(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-12(2)20-11-15-6-8-18(17(19)10-15)21-16-7-5-13(3)14(4)9-16/h6,8,10,12-14,16,20H,5,7,9,11H2,1-4H3
InChIKeyIWCXWMIPAUYXQC-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.04
Rot. Bonds5

About N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine

N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine (PubChem CID 64740154) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine
PubChem CID64740154
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OC2CCC(C)C(C)C2)c(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-12(2)20-11-15-6-8-18(17(19)10-15)21-16-7-5-13(3)14(4)9-16/h6,8,10,12-14,16,20H,5,7,9,11H2,1-4H3
InChIKeyIWCXWMIPAUYXQC-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63556375
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
N-[(4-cyclopentyloxy-3-ethoxyphenyl)methyl]propan-2-amine
CID 43278205
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64737947
N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 82927497
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene
CID 64740768
N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626638

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine (CID 64740154) is N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OC2CCC(C)C(C)C2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine?
The InChIKey is IWCXWMIPAUYXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-12(2)20-11-15-6-8-18(17(19)10-15)21-16-7-5-13(3)14(4)9-16/h6,8,10,12-14,16,20H,5,7,9,11H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine has a molecular weight of 309.88 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 64740154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).