N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine

C14H19ClN4 — CID 106286752

IUPACN-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine
SMILESCCC(CC)C(Cl)CNc1nnc2ccccc2n1
InChIInChI=1S/C14H19ClN4/c1-3-10(4-2)11(15)9-16-14-17-12-7-5-6-8-13(12)18-19-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,19)
InChIKeyCKBGNNPOBWHXGU-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.48
Rot. Bonds6

About N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine

N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine (PubChem CID 106286752) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine
PubChem CID106286752
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine
SMILESCCC(CC)C(Cl)CNc1nnc2ccccc2n1
InChIInChI=1S/C14H19ClN4/c1-3-10(4-2)11(15)9-16-14-17-12-7-5-6-8-13(12)18-19-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,19)
InChIKeyCKBGNNPOBWHXGU-UHFFFAOYSA-N
XLogP3.48
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine
CID 103205220
N-(2-ethoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204496
N-(2-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204553
N-(2-phenylpropyl)-1,2,4-benzotriazin-3-amine
CID 103204477
1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
CID 103205234
N-[(2-ethylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204340
N-(2-methyl-3-piperidin-1-ylpropyl)-1,2,4-benzotriazin-3-amine
CID 103204138
N-(2-chloro-3-ethylpentyl)quinolin-4-amine
CID 106287021
N-hexan-3-yl-1,2,4-benzotriazin-3-amine
CID 103204245
4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
CID 103203861
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine (CID 106286752) is N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine is CCC(CC)C(Cl)CNc1nnc2ccccc2n1.
What is the InChIKey of N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine?
The InChIKey is CKBGNNPOBWHXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-3-10(4-2)11(15)9-16-14-17-12-7-5-6-8-13(12)18-19-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,19).
What are the key properties of N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine?
N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine has a molecular weight of 278.79 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 106286752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).