methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid

C13H19N3O2 — CID 67666043

IUPACmethyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
SMILESCN(C(=O)O)c1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C13H19N3O2/c1-16(13(17)18)12-6-4-10(5-7-12)15-9-11-3-2-8-14-11/h4-7,11,14-15H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyYILDNSWBAOYHRP-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.96
Rot. Bonds4

About methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid

methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid (PubChem CID 67666043) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
PubChem CID67666043
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
SMILESCN(C(=O)O)c1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C13H19N3O2/c1-16(13(17)18)12-6-4-10(5-7-12)15-9-11-3-2-8-14-11/h4-7,11,14-15H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyYILDNSWBAOYHRP-UHFFFAOYSA-N
XLogP1.96
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyrrolidin-2-ylmethylamino)benzoic acid
CID 106636873
[4-(pyrrolidin-2-ylmethylamino)phenyl]urea
CID 106637716
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876
3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
CID 17389918
oxalic acid;N-(pyrrolidin-2-ylmethyl)naphthalen-2-amine
CID 17389955
4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208091
4-cyclopentyloxy-N-(piperidin-2-ylmethyl)aniline
CID 106633330
4-(2-fluoropropan-2-yl)-N-(piperidin-2-ylmethyl)aniline
CID 115054169
methyl N-[3-(pyrrolidin-2-ylmethylamino)phenyl]carbamate
CID 106637935
N-[4-fluoro-3-(pyrrolidin-2-ylmethylamino)phenyl]acetamide
CID 106637015
4-(1-fluoroethyl)-N-(piperidin-2-ylmethyl)aniline
CID 115041678

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid?
The IUPAC name of methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid (CID 67666043) is methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid.
What is the SMILES notation for methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid?
The canonical SMILES for methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid is CN(C(=O)O)c1ccc(NCC2CCCN2)cc1.
What is the InChIKey of methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid?
The InChIKey is YILDNSWBAOYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16(13(17)18)12-6-4-10(5-7-12)15-9-11-3-2-8-14-11/h4-7,11,14-15H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid?
methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid has a molecular weight of 249.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid is sourced from PubChem (CID 67666043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).