1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine

C15H26N2O — CID 91409650

IUPAC1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine
SMILESCCC(N)CCCN[C@@H](C)c1ccccc1OC
InChIInChI=1S/C15H26N2O/c1-4-13(16)8-7-11-17-12(2)14-9-5-6-10-15(14)18-3/h5-6,9-10,12-13,17H,4,7-8,11,16H2,1-3H3/t12-,13?/m0/s1
InChIKeyPMINSAXUZAGUAJ-UEWDXFNNSA-N
MW250.39 g/mol
LogP2.86
Rot. Bonds8

About 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine

1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine (PubChem CID 91409650) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine
PubChem CID91409650
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine
SMILESCCC(N)CCCN[C@@H](C)c1ccccc1OC
InChIInChI=1S/C15H26N2O/c1-4-13(16)8-7-11-17-12(2)14-9-5-6-10-15(14)18-3/h5-6,9-10,12-13,17H,4,7-8,11,16H2,1-3H3/t12-,13?/m0/s1
InChIKeyPMINSAXUZAGUAJ-UEWDXFNNSA-N
XLogP2.86
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 113326391
4,4,4-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 115513840
5-[1-(2-ethoxyphenyl)ethylamino]pentan-2-ol
CID 107270389
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
N',N'-diethyl-N-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 43194008
(1R)-1-(2-methoxyphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452312
N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
CID 54807415
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81397407
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine?
The IUPAC name of 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine (CID 91409650) is 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine.
What is the SMILES notation for 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine?
The canonical SMILES for 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine is CCC(N)CCCN[C@@H](C)c1ccccc1OC.
What is the InChIKey of 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine?
The InChIKey is PMINSAXUZAGUAJ-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H26N2O/c1-4-13(16)8-7-11-17-12(2)14-9-5-6-10-15(14)18-3/h5-6,9-10,12-13,17H,4,7-8,11,16H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine?
1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine is sourced from PubChem (CID 91409650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).