4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine

C18H30ClNO — CID 83940695

IUPAC4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(CCC)CCCN
InChIInChI=1S/C18H30ClNO/c1-5-8-15(9-7-10-20)17-14(4)16(19)12-13(3)18(17)21-11-6-2/h12,15H,5-11,20H2,1-4H3
InChIKeyPMXJHCMIOYRUGB-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.37
Rot. Bonds9

About 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine

4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine (PubChem CID 83940695) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
PubChem CID83940695
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC Name4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(CCC)CCCN
InChIInChI=1S/C18H30ClNO/c1-5-8-15(9-7-10-20)17-14(4)16(19)12-13(3)18(17)21-11-6-2/h12,15H,5-11,20H2,1-4H3
InChIKeyPMXJHCMIOYRUGB-UHFFFAOYSA-N
XLogP5.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-2-methoxy-3,6-dimethylphenyl)heptan-1-amine
CID 83940441
4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine
CID 83941299
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
CID 112719427
2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
CID 83940779
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83940722
4-(2,5-dimethyl-4-propoxyphenyl)heptan-1-amine
CID 83940931
4-(3,5-dichloro-2-propoxyphenyl)pentan-1-amine
CID 83941338
5-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentan-2-one
CID 83940685
1-[3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)propyl]piperazine
CID 83940725
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
1-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-N-methylmethanamine
CID 82552354
2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
CID 83940614

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine?
The IUPAC name of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine (CID 83940695) is 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine.
What is the SMILES notation for 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine?
The canonical SMILES for 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine is CCCOc1c(C)cc(Cl)c(C)c1C(CCC)CCCN.
What is the InChIKey of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine?
The InChIKey is PMXJHCMIOYRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-5-8-15(9-7-10-20)17-14(4)16(19)12-13(3)18(17)21-11-6-2/h12,15H,5-11,20H2,1-4H3.
What are the key properties of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine?
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine is sourced from PubChem (CID 83940695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).