N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine

C16H25Cl2NO — CID 4717568

IUPACN-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)cc(Cl)c1OCC
InChIInChI=1S/C16H25Cl2NO/c1-3-5-6-7-8-9-19-12-13-10-14(17)11-15(18)16(13)20-4-2/h10-11,19H,3-9,12H2,1-2H3
InChIKeyFTVKPOPXWQPCKS-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.45
Rot. Bonds10

About N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine

N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine (PubChem CID 4717568) has the molecular formula C16H25Cl2NO and a molecular weight of 318.29 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
PubChem CID4717568
Molecular FormulaC16H25Cl2NO
Molecular Weight318.29 g/mol
Exact Mass317.13
IUPAC NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)cc(Cl)c1OCC
InChIInChI=1S/C16H25Cl2NO/c1-3-5-6-7-8-9-19-12-13-10-14(17)11-15(18)16(13)20-4-2/h10-11,19H,3-9,12H2,1-2H3
InChIKeyFTVKPOPXWQPCKS-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207804
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209034
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157748
2-(4-chlorophenyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208622
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]acetic acid
CID 66527432
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
CID 66528638

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine (CID 4717568) is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine is CCCCCCCNCc1cc(Cl)cc(Cl)c1OCC.
What is the InChIKey of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine?
The InChIKey is FTVKPOPXWQPCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NO/c1-3-5-6-7-8-9-19-12-13-10-14(17)11-15(18)16(13)20-4-2/h10-11,19H,3-9,12H2,1-2H3.
What are the key properties of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine?
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine has a molecular weight of 318.29 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 4717568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).