2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate

C13H20N2O3 — CID 167629788

IUPAC2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
SMILESCCC(O)COC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C13H20N2O3/c1-2-12(16)9-18-13(17)15-8-11-5-3-4-10(6-11)7-14/h3-6,12,16H,2,7-9,14H2,1H3,(H,15,17)
InChIKeyNPXLAAQZYHLKDW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.14
Rot. Bonds6

About 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate

2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate (PubChem CID 167629788) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
PubChem CID167629788
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
SMILESCCC(O)COC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C13H20N2O3/c1-2-12(16)9-18-13(17)15-8-11-5-3-4-10(6-11)7-14/h3-6,12,16H,2,7-9,14H2,1H3,(H,15,17)
InChIKeyNPXLAAQZYHLKDW-UHFFFAOYSA-N
XLogP1.14
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
CID 10168111
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
2-ethylpentyl N-benzylcarbamate
CID 58269941
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate?
The IUPAC name of 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate (CID 167629788) is 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate?
The canonical SMILES for 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate is CCC(O)COC(=O)NCc1cccc(CN)c1.
What is the InChIKey of 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate?
The InChIKey is NPXLAAQZYHLKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-12(16)9-18-13(17)15-8-11-5-3-4-10(6-11)7-14/h3-6,12,16H,2,7-9,14H2,1H3,(H,15,17).
What are the key properties of 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate?
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate has a molecular weight of 252.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 167629788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).