(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one

C20H34N2O — CID 134590723

IUPAC(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one
SMILESCCCC(C)(C)N[C@@H](Cc1ccc(CN)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C20H34N2O/c1-7-12-20(5,6)22-17(18(23)19(2,3)4)13-15-8-10-16(14-21)11-9-15/h8-11,17,22H,7,12-14,21H2,1-6H3/t17-/m0/s1
InChIKeyUNLCDJZWYCUBGN-KRWDZBQOSA-N
MW318.51 g/mol
LogP3.84
Rot. Bonds8

About (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one

(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one (PubChem CID 134590723) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one
PubChem CID134590723
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one
SMILESCCCC(C)(C)N[C@@H](Cc1ccc(CN)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C20H34N2O/c1-7-12-20(5,6)22-17(18(23)19(2,3)4)13-15-8-10-16(14-21)11-9-15/h8-11,17,22H,7,12-14,21H2,1-6H3/t17-/m0/s1
InChIKeyUNLCDJZWYCUBGN-KRWDZBQOSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 20821100
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 155649527
2-(tert-butylamino)-1-[4-(hydroxyamino)phenyl]-4,4-dimethylpentan-3-one;uranium
CID 58455901
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
2-(ethylamino)-1-(4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71154738
3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 22480525
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]pentanamide
CID 159234420
2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
CID 138590894
1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
CID 71155688
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one (CID 134590723) is (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one is CCCC(C)(C)N[C@@H](Cc1ccc(CN)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one?
The InChIKey is UNLCDJZWYCUBGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N2O/c1-7-12-20(5,6)22-17(18(23)19(2,3)4)13-15-8-10-16(14-21)11-9-15/h8-11,17,22H,7,12-14,21H2,1-6H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one?
(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one has a molecular weight of 318.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one is sourced from PubChem (CID 134590723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).