ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate

C17H21N3O2 — CID 68514201

IUPACethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(N)c2cccc(C)c2)cc1N
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)20-15-8-7-13(10-14(15)18)16(19)12-6-4-5-11(2)9-12/h4-10,16H,3,18-19H2,1-2H3,(H,20,21)
InChIKeyKQNJVEWEMXRTNS-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.19
Rot. Bonds4

About ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate

ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate (PubChem CID 68514201) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate
PubChem CID68514201
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(N)c2cccc(C)c2)cc1N
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)20-15-8-7-13(10-14(15)18)16(19)12-6-4-5-11(2)9-12/h4-10,16H,3,18-19H2,1-2H3,(H,20,21)
InChIKeyKQNJVEWEMXRTNS-UHFFFAOYSA-N
XLogP3.19
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
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CID 10336571
(3-ethoxyphenyl)-(3-methylphenyl)methanamine
CID 60798038
ethyl N-(2,4-diamino-5-methylphenyl)carbamate
CID 154351383
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl N-[4-methyl-2-(3-oxo-1-phenylbutyl)phenyl]carbamate
CID 71322891
ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(3-methylphenyl)acetate
CID 59840738
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
2-[amino-(3-methylphenyl)methyl]aniline
CID 118675282
(4-ethylsulfanylphenyl)-(3-methylphenyl)methanamine
CID 106848621

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate (CID 68514201) is ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C(N)c2cccc(C)c2)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate?
The InChIKey is KQNJVEWEMXRTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-22-17(21)20-15-8-7-13(10-14(15)18)16(19)12-6-4-5-11(2)9-12/h4-10,16H,3,18-19H2,1-2H3,(H,20,21).
What are the key properties of ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate?
ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 68514201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).