(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride

C18H25Cl2N3O — CID 138011974

IUPAC(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
SMILESCl.Cl.NCc1cccc(CNC(=O)[C@@H](N)CCc2ccccc2)c1
InChIInChI=1S/C18H23N3O.2ClH/c19-12-15-7-4-8-16(11-15)13-21-18(22)17(20)10-9-14-5-2-1-3-6-14;;/h1-8,11,17H,9-10,12-13,19-20H2,(H,21,22);2*1H/t17-;;/m0../s1
InChIKeySNPDVQIOVXAWBA-RMRYJAPISA-N
MW370.32 g/mol
LogP2.57
Rot. Bonds7

About (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride

(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride (PubChem CID 138011974) has the molecular formula C18H25Cl2N3O and a molecular weight of 370.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
PubChem CID138011974
Molecular FormulaC18H25Cl2N3O
Molecular Weight370.32 g/mol
Exact Mass369.14
IUPAC Name(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
SMILESCl.Cl.NCc1cccc(CNC(=O)[C@@H](N)CCc2ccccc2)c1
InChIInChI=1S/C18H23N3O.2ClH/c19-12-15-7-4-8-16(11-15)13-21-18(22)17(20)10-9-14-5-2-1-3-6-14;;/h1-8,11,17H,9-10,12-13,19-20H2,(H,21,22);2*1H/t17-;;/m0../s1
InChIKeySNPDVQIOVXAWBA-RMRYJAPISA-N
XLogP2.57
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 107218367
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929
(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide
CID 104984212
2-amino-N-benzylpentanamide
CID 11020044
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
(2S)-2-amino-N-[(3-propylphenyl)methyl]heptanamide
CID 118439878
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride (CID 138011974) is (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride is Cl.Cl.NCc1cccc(CNC(=O)[C@@H](N)CCc2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride?
The InChIKey is SNPDVQIOVXAWBA-RMRYJAPISA-N. The full InChI is InChI=1S/C18H23N3O.2ClH/c19-12-15-7-4-8-16(11-15)13-21-18(22)17(20)10-9-14-5-2-1-3-6-14;;/h1-8,11,17H,9-10,12-13,19-20H2,(H,21,22);2*1H/t17-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride?
(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride has a molecular weight of 370.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride is sourced from PubChem (CID 138011974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).