(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one

C12H18N2O2 — CID 91665904

IUPAC(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one
SMILESCOC[C@H](N)C(=O)Cc1ccccc1CN
InChIInChI=1S/C12H18N2O2/c1-16-8-11(14)12(15)6-9-4-2-3-5-10(9)7-13/h2-5,11H,6-8,13-14H2,1H3/t11-/m0/s1
InChIKeyXAIDCRNEDFSJTC-NSHDSACASA-N
MW222.29 g/mol
LogP0.23
Rot. Bonds6

About (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one

(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one (PubChem CID 91665904) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one
PubChem CID91665904
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one
SMILESCOC[C@H](N)C(=O)Cc1ccccc1CN
InChIInChI=1S/C12H18N2O2/c1-16-8-11(14)12(15)6-9-4-2-3-5-10(9)7-13/h2-5,11H,6-8,13-14H2,1H3/t11-/m0/s1
InChIKeyXAIDCRNEDFSJTC-NSHDSACASA-N
XLogP0.23
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
CID 81317772
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
CID 116594135
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
3-(2-methoxyethoxy)propyl 2-[2-(aminomethyl)phenyl]acetate
CID 103403216
2-amino-N-[2-(2-hydroxyphenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120986590
2-amino-N-[(3-ethyl-2-pyridinyl)methyl]-3-methoxypropanamide
CID 82738332
2-amino-3-methoxy-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120986491
(1R)-1-(2-ethylphenyl)-2-methoxyethanamine
CID 146013091
N-[[2-(aminomethyl)phenyl]methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 55004588
2-amino-N-[2-[(dimethylamino)methyl]phenyl]-3-methoxypropanamide
CID 81082978

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one?
The IUPAC name of (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one (CID 91665904) is (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one is COC[C@H](N)C(=O)Cc1ccccc1CN.
What is the InChIKey of (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one?
The InChIKey is XAIDCRNEDFSJTC-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-8-11(14)12(15)6-9-4-2-3-5-10(9)7-13/h2-5,11H,6-8,13-14H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one?
(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one is sourced from PubChem (CID 91665904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).