N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride

C16H28ClNO2 — CID 17291147

IUPACN-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-4-5-6-7-8-11-17-13-14-9-10-15(18-2)16(12-14)19-3;/h9-10,12,17H,4-8,11,13H2,1-3H3;1H
InChIKeyAONJLKYWKSBEIT-UHFFFAOYSA-N
MW301.86 g/mol
LogP4.19
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride

N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride (PubChem CID 17291147) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
PubChem CID17291147
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-4-5-6-7-8-11-17-13-14-9-10-15(18-2)16(12-14)19-3;/h9-10,12,17H,4-8,11,13H2,1-3H3;1H
InChIKeyAONJLKYWKSBEIT-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]hexan-1-amine
CID 28512615
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride (CID 17291147) is N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The InChIKey is AONJLKYWKSBEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.ClH/c1-4-5-6-7-8-11-17-13-14-9-10-15(18-2)16(12-14)19-3;/h9-10,12,17H,4-8,11,13H2,1-3H3;1H.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride has a molecular weight of 301.86 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17291147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).