(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate

C18H25NO — CID 66524871

IUPAC(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate
SMILESC[C@H](CCN(C)Cc1ccccc1)c1ccccc1.O
InChIInChI=1S/C18H23N.H2O/c1-16(18-11-7-4-8-12-18)13-14-19(2)15-17-9-5-3-6-10-17;/h3-12,16H,13-15H2,1-2H3;1H2/t16-;/m1./s1
InChIKeyPCXOFIZXCGXCPC-PKLMIRHRSA-N
MW271.40 g/mol
LogP3.49
Rot. Bonds6

About (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate

(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate (PubChem CID 66524871) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate.

Molecular Properties

Compound Name(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate
PubChem CID66524871
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate
SMILESC[C@H](CCN(C)Cc1ccccc1)c1ccccc1.O
InChIInChI=1S/C18H23N.H2O/c1-16(18-11-7-4-8-12-18)13-14-19(2)15-17-9-5-3-6-10-17;/h3-12,16H,13-15H2,1-2H3;1H2/t16-;/m1./s1
InChIKeyPCXOFIZXCGXCPC-PKLMIRHRSA-N
XLogP3.49
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[benzyl(methyl)amino]butan-2-yl]aniline
CID 104501397
(3S)-1-[benzyl(methyl)amino]-4-methylpentan-3-ol
CID 129383331
(3R)-1-[benzyl(methyl)amino]-4-methylpentan-3-ol
CID 129383329
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
N'-benzyl-N-ethyl-N'-methyl-1-phenylpropane-1,3-diamine
CID 62613091
3-phenyl-N-(3-phenylbutyl)-N-propan-2-ylbutan-1-amine
CID 15365768
N'-[(4-fluorophenyl)methyl]-N'-methyl-1-phenylpropane-1,3-diamine
CID 61413647
3-[methyl-[(4-methylphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 62612269
N-benzyl-N-(2-hydroxyethyl)-3-phenylbutanamide
CID 110878165
3-[[4-(dimethylamino)phenyl]methyl-methylamino]-1-phenylpropan-1-ol
CID 11347068
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
3-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 62611608

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate?
The IUPAC name of (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate (CID 66524871) is (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate.
What is the SMILES notation for (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate?
The canonical SMILES for (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate is C[C@H](CCN(C)Cc1ccccc1)c1ccccc1.O.
What is the InChIKey of (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate?
The InChIKey is PCXOFIZXCGXCPC-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H23N.H2O/c1-16(18-11-7-4-8-12-18)13-14-19(2)15-17-9-5-3-6-10-17;/h3-12,16H,13-15H2,1-2H3;1H2/t16-;/m1./s1.
What are the key properties of (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate?
(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate has a molecular weight of 271.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate is sourced from PubChem (CID 66524871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).