[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid

C11H16ClN3O2 — CID 18613380

IUPAC[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid
SMILESCCCN(C)c1cc(NC(=O)O)c(N)cc1Cl
InChIInChI=1S/C11H16ClN3O2/c1-3-4-15(2)10-6-9(14-11(16)17)8(13)5-7(10)12/h5-6,14H,3-4,13H2,1-2H3,(H,16,17)
InChIKeyPLJPUSHSUAWPIP-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.86
Rot. Bonds4

About [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid

[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid (PubChem CID 18613380) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid
PubChem CID18613380
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid
SMILESCCCN(C)c1cc(NC(=O)O)c(N)cc1Cl
InChIInChI=1S/C11H16ClN3O2/c1-3-4-15(2)10-6-9(14-11(16)17)8(13)5-7(10)12/h5-6,14H,3-4,13H2,1-2H3,(H,16,17)
InChIKeyPLJPUSHSUAWPIP-UHFFFAOYSA-N
XLogP2.86
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid
CID 18613083
[2-amino-4-cyano-5-(dimethylamino)phenyl]carbamic acid
CID 18613416
[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid
CID 18613467
[2-amino-5-[bis(3-methoxy-3-oxopropyl)amino]-4-methoxyphenyl]carbamic acid
CID 167055796
(5-amino-2-chlorophenyl)carbamic acid
CID 57203171
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
CID 174407189
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117
N-(2-amino-5-chloro-4-methylphenyl)-4-ethylbenzamide
CID 91687295
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
5-chloro-4-N-methyl-4-N-propylpyridine-3,4-diamine
CID 130520393
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid?
The IUPAC name of [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid (CID 18613380) is [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid.
What is the SMILES notation for [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid?
The canonical SMILES for [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid is CCCN(C)c1cc(NC(=O)O)c(N)cc1Cl.
What is the InChIKey of [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid?
The InChIKey is PLJPUSHSUAWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-3-4-15(2)10-6-9(14-11(16)17)8(13)5-7(10)12/h5-6,14H,3-4,13H2,1-2H3,(H,16,17).
What are the key properties of [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid?
[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid has a molecular weight of 257.72 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid is sourced from PubChem (CID 18613380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).