1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine

C12H16N6O2 — CID 4725630

IUPAC1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N6O2/c1-2-3-7-17-12(14-15-16-17)13-9-10-5-4-6-11(8-10)18(19)20/h4-6,8H,2-3,7,9H2,1H3,(H,13,14,16)
InChIKeyCGXGRDBSOPAUDP-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.99
Rot. Bonds7

About 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine

1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine (PubChem CID 4725630) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine
PubChem CID4725630
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N6O2/c1-2-3-7-17-12(14-15-16-17)13-9-10-5-4-6-11(8-10)18(19)20/h4-6,8H,2-3,7,9H2,1H3,(H,13,14,16)
InChIKeyCGXGRDBSOPAUDP-UHFFFAOYSA-N
XLogP1.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 4719571
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-bromo-5-nitro-N-(1-propyltetrazol-5-yl)benzamide
CID 4500460
5-(4-chlorophenyl)-1-methyl-N-[(3-nitrophenyl)methyl]imidazol-2-amine
CID 4298645
4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23904250
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-butyl-N-[(2-methoxynaphthalen-1-yl)methyl]tetrazol-5-amine
CID 4725803
1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
CID 63757170
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine?
The IUPAC name of 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine (CID 4725630) is 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine.
What is the SMILES notation for 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine?
The canonical SMILES for 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine is CCCCn1nnnc1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine?
The InChIKey is CGXGRDBSOPAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-2-3-7-17-12(14-15-16-17)13-9-10-5-4-6-11(8-10)18(19)20/h4-6,8H,2-3,7,9H2,1H3,(H,13,14,16).
What are the key properties of 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine?
1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine has a molecular weight of 276.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine is sourced from PubChem (CID 4725630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).