N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine

C13H17ClN4 — CID 114223426

IUPACN-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine
SMILESCCn1nncc1NC(CCl)Cc1ccccc1
InChIInChI=1S/C13H17ClN4/c1-2-18-13(10-15-17-18)16-12(9-14)8-11-6-4-3-5-7-11/h3-7,10,12,16H,2,8-9H2,1H3
InChIKeyJODVXLQAMFLJTG-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.56
Rot. Bonds6

About N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine

N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine (PubChem CID 114223426) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine
PubChem CID114223426
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine
SMILESCCn1nncc1NC(CCl)Cc1ccccc1
InChIInChI=1S/C13H17ClN4/c1-2-18-13(10-15-17-18)16-12(9-14)8-11-6-4-3-5-7-11/h3-7,10,12,16H,2,8-9H2,1H3
InChIKeyJODVXLQAMFLJTG-UHFFFAOYSA-N
XLogP2.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.56
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-(1-chloro-3-phenylpropan-2-yl)ethanesulfonamide
CID 65030823
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)pyrimidin-2-amine
CID 65029433
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)-3-methylpyridin-2-amine
CID 79717744
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine
CID 65026211
N-(1-chloro-3-phenylpropan-2-yl)-4-ethyl-1,3-thiazol-2-amine
CID 65029172
N-(1-chloro-3-phenylpropan-2-yl)-6-ethoxypyrazin-2-amine
CID 65029274
N-(1-chloro-3-phenylpropan-2-yl)octan-1-amine
CID 65026152
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)pyridin-2-amine
CID 65029483
N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine
CID 65028861
N-(1-chloro-3-phenylpropan-2-yl)-2-methylpentan-1-amine
CID 65025934
2-(4-chlorophenyl)-1-(3-ethyltriazol-4-yl)-N-methylethanamine
CID 114213157
1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine
CID 82872231

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine (CID 114223426) is N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine is CCn1nncc1NC(CCl)Cc1ccccc1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine?
The InChIKey is JODVXLQAMFLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-2-18-13(10-15-17-18)16-12(9-14)8-11-6-4-3-5-7-11/h3-7,10,12,16H,2,8-9H2,1H3.
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine?
N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine has a molecular weight of 264.76 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-3-ethyltriazol-4-amine is sourced from PubChem (CID 114223426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).