1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide

C13H17N3O3 — CID 115447360

IUPAC1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(CN)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-3-4-10(7-11(9)16(18)19)15-12(17)13(8-14)5-2-6-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyXTXUBVCLBZSJJA-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.97
Rot. Bonds4

About 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide

1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 115447360) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID115447360
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(CN)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-3-4-10(7-11(9)16(18)19)15-12(17)13(8-14)5-2-6-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyXTXUBVCLBZSJJA-UHFFFAOYSA-N
XLogP1.97
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-(4-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 63132622
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80587920
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
CID 115439717
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
1-(aminomethyl)-N-(3-iodo-4-methylphenyl)cyclohexane-1-carboxamide
CID 115437382
1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584340
1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 115912642
1-(aminomethyl)-N-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxamide
CID 115183467
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119697626
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
1-(aminomethyl)-N-(3-fluoro-4-hydroxyphenyl)cyclobutane-1-carboxamide
CID 113311717

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide (CID 115447360) is 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide is Cc1ccc(NC(=O)C2(CN)CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is XTXUBVCLBZSJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-3-4-10(7-11(9)16(18)19)15-12(17)13(8-14)5-2-6-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17).
What are the key properties of 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide?
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115447360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).