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

C14H19ClN4 — CID 106870740

IUPACN-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(Cn2cc(CNC(C)C)nn2)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-10(2)16-7-13-9-19(18-17-13)8-12-5-4-11(3)6-14(12)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyJMQRHOJTAHSAJT-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.79
Rot. Bonds5

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

N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 106870740) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID106870740
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(Cn2cc(CNC(C)C)nn2)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-10(2)16-7-13-9-19(18-17-13)8-12-5-4-11(3)6-14(12)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyJMQRHOJTAHSAJT-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62672051
1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
CID 106869397
N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192029
N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193808
N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66194730
N-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192609
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205044
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 114934975
N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 104813415

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 106870740) is N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine is Cc1ccc(Cn2cc(CNC(C)C)nn2)c(Cl)c1.
What is the InChIKey of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is JMQRHOJTAHSAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-10(2)16-7-13-9-19(18-17-13)8-12-5-4-11(3)6-14(12)15/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 278.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 106870740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).