4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine

C16H25Cl2NO — CID 83941299

IUPAC4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine
SMILESCCCOc1c(Cl)cc(Cl)cc1C(CCC)CCCN
InChIInChI=1S/C16H25Cl2NO/c1-3-6-12(7-5-8-19)14-10-13(17)11-15(18)16(14)20-9-4-2/h10-12H,3-9,19H2,1-2H3
InChIKeyHQYGYCUMCWPAML-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.40
Rot. Bonds9

About 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine

4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine (PubChem CID 83941299) has the molecular formula C16H25Cl2NO and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine.

Molecular Properties

Compound Name4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine
PubChem CID83941299
Molecular FormulaC16H25Cl2NO
Molecular Weight318.29 g/mol
Exact Mass317.13
IUPAC Name4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine
SMILESCCCOc1c(Cl)cc(Cl)cc1C(CCC)CCCN
InChIInChI=1S/C16H25Cl2NO/c1-3-6-12(7-5-8-19)14-10-13(17)11-15(18)16(14)20-9-4-2/h10-12H,3-9,19H2,1-2H3
InChIKeyHQYGYCUMCWPAML-UHFFFAOYSA-N
XLogP5.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-dichloro-2-propoxyphenyl)pentan-1-amine
CID 83941338
1-(3,5-dichloro-2-propoxyphenyl)ethanamine
CID 82267105
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
CID 83940695
3-(2,4,6-trichlorophenoxy)propan-1-amine
CID 10060902
4-(2,5-dimethyl-4-propoxyphenyl)heptan-1-amine
CID 83940931
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
2,4-dichloro-1-octan-4-ylbenzene
CID 130458080
4-(2,5-dichlorophenyl)hexan-1-amine
CID 83931331
6-(3,5-dichloro-2-propoxyphenyl)hexan-3-amine
CID 83941333
4-(4-chlorophenyl)heptan-1-amine
CID 83931131
3,5-dichloro-2-propoxyphenol
CID 82267104
2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane
CID 83941372

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine?
The IUPAC name of 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine (CID 83941299) is 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine.
What is the SMILES notation for 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine?
The canonical SMILES for 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine is CCCOc1c(Cl)cc(Cl)cc1C(CCC)CCCN.
What is the InChIKey of 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine?
The InChIKey is HQYGYCUMCWPAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NO/c1-3-6-12(7-5-8-19)14-10-13(17)11-15(18)16(14)20-9-4-2/h10-12H,3-9,19H2,1-2H3.
What are the key properties of 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine?
4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine has a molecular weight of 318.29 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine is sourced from PubChem (CID 83941299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).