(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine

C16H27NO2 — CID 93035260

IUPAC(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
SMILESCCCCC[C@H](C)NCc1cc(OC)ccc1OC
InChIInChI=1S/C16H27NO2/c1-5-6-7-8-13(2)17-12-14-11-15(18-3)9-10-16(14)19-4/h9-11,13,17H,5-8,12H2,1-4H3/t13-/m0/s1
InChIKeyYUALOCQDNCKIFV-ZDUSSCGKSA-N
MW265.40 g/mol
LogP3.76
Rot. Bonds9

About (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine

(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine (PubChem CID 93035260) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
PubChem CID93035260
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
SMILESCCCCC[C@H](C)NCc1cc(OC)ccc1OC
InChIInChI=1S/C16H27NO2/c1-5-6-7-8-13(2)17-12-14-11-15(18-3)9-10-16(14)19-4/h9-11,13,17H,5-8,12H2,1-4H3/t13-/m0/s1
InChIKeyYUALOCQDNCKIFV-ZDUSSCGKSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.76
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-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
CID 43398782
N-[(2-methoxy-5-methylphenyl)methyl]hexan-2-amine
CID 62199273
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
N-[(2,4,5-trimethoxyphenyl)methyl]hexan-2-amine
CID 62198160
2,5-dimethoxy-N-octan-2-ylaniline
CID 43129776
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(2-methoxy-5-methylphenyl)methyl]pentan-2-amine
CID 43406677
1,4-dimethoxy-2-(2-octadecylicosyl)benzene
CID 19875610
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
N-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623243

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine?
The IUPAC name of (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine (CID 93035260) is (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine.
What is the SMILES notation for (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine?
The canonical SMILES for (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine is CCCCC[C@H](C)NCc1cc(OC)ccc1OC.
What is the InChIKey of (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine?
The InChIKey is YUALOCQDNCKIFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-6-7-8-13(2)17-12-14-11-15(18-3)9-10-16(14)19-4/h9-11,13,17H,5-8,12H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine?
(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine has a molecular weight of 265.40 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine is sourced from PubChem (CID 93035260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).