N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine

C11H19ClN4 — CID 115455578

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
SMILESCCCn1ncnc1CNCC1(CCl)CC1
InChIInChI=1S/C11H19ClN4/c1-2-5-16-10(14-9-15-16)6-13-8-11(7-12)3-4-11/h9,13H,2-8H2,1H3
InChIKeyZCSARQRWZHXFPX-UHFFFAOYSA-N
MW242.75 g/mol
LogP1.80
Rot. Bonds7

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine (PubChem CID 115455578) has the molecular formula C11H19ClN4 and a molecular weight of 242.75 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
PubChem CID115455578
Molecular FormulaC11H19ClN4
Molecular Weight242.75 g/mol
Exact Mass242.13
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
SMILESCCCn1ncnc1CNCC1(CCl)CC1
InChIInChI=1S/C11H19ClN4/c1-2-5-16-10(14-9-15-16)6-13-8-11(7-12)3-4-11/h9,13H,2-8H2,1H3
InChIKeyZCSARQRWZHXFPX-UHFFFAOYSA-N
XLogP1.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 51.80
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-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine
CID 115455596
N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]ethanamine
CID 66023773
2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 103461398
N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66025559
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methanol
CID 66025427
N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024457
4-[(2-propyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106841860
N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 80695802
2-methoxy-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 102698035
6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 107844546
3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 114631826

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine (CID 115455578) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine is CCCn1ncnc1CNCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is ZCSARQRWZHXFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4/c1-2-5-16-10(14-9-15-16)6-13-8-11(7-12)3-4-11/h9,13H,2-8H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 242.75 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 115455578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).