(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine

C18H24N2O — CID 69321534

IUPAC(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
SMILESCOc1cccc(CNCC[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C18H24N2O/c1-21-18-9-5-8-16(13-18)14-20-11-10-17(19)12-15-6-3-2-4-7-15/h2-9,13,17,20H,10-12,14,19H2,1H3/t17-/m1/s1
InChIKeyNVDADTQJSSWJND-QGZVFWFLSA-N
MW284.40 g/mol
LogP2.74
Rot. Bonds8

About (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine

(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine (PubChem CID 69321534) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
PubChem CID69321534
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
SMILESCOc1cccc(CNCC[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C18H24N2O/c1-21-18-9-5-8-16(13-18)14-20-11-10-17(19)12-15-6-3-2-4-7-15/h2-9,13,17,20H,10-12,14,19H2,1H3/t17-/m1/s1
InChIKeyNVDADTQJSSWJND-QGZVFWFLSA-N
XLogP2.74
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.74
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

(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
CID 91391808
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549
3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 65024523
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
5-methoxy-1-(3-methoxyphenyl)hexan-2-amine
CID 105133883
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-amine
CID 61263481
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
2-(3-methoxyphenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 177381530

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine?
The IUPAC name of (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine (CID 69321534) is (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine?
The canonical SMILES for (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine is COc1cccc(CNCC[C@@H](N)Cc2ccccc2)c1.
What is the InChIKey of (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine?
The InChIKey is NVDADTQJSSWJND-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24N2O/c1-21-18-9-5-8-16(13-18)14-20-11-10-17(19)12-15-6-3-2-4-7-15/h2-9,13,17,20H,10-12,14,19H2,1H3/t17-/m1/s1.
What are the key properties of (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine?
(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine has a molecular weight of 284.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 69321534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).