N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine

C13H16ClN5O2 — CID 66194525

IUPACN-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2c(Cl)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H16ClN5O2/c1-2-6-15-7-10-8-18(17-16-10)9-11-12(14)4-3-5-13(11)19(20)21/h3-5,8,15H,2,6-7,9H2,1H3
InChIKeySEWXLRQICWXIMG-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.39
Rot. Bonds7

About N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66194525) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66194525
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC NameN-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2c(Cl)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H16ClN5O2/c1-2-6-15-7-10-8-18(17-16-10)9-11-12(14)4-3-5-13(11)19(20)21/h3-5,8,15H,2,6-7,9H2,1H3
InChIKeySEWXLRQICWXIMG-UHFFFAOYSA-N
XLogP2.39
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461700
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 116813919
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-1-pyridin-2-ylmethanamine
CID 63746291
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66194525) is N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2c(Cl)cccc2[N+](=O)[O-])nn1.
What is the InChIKey of N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is SEWXLRQICWXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-2-6-15-7-10-8-18(17-16-10)9-11-12(14)4-3-5-13(11)19(20)21/h3-5,8,15H,2,6-7,9H2,1H3.
What are the key properties of N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 309.76 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66194525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).