2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine

C11H21ClN4 — CID 106117057

IUPAC2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1cn(C)nn1
InChIInChI=1S/C11H21ClN4/c1-3-4-10(5-6-12)7-13-8-11-9-16(2)15-14-11/h9-10,13H,3-8H2,1-2H3
InChIKeyRKDDPYMSCSPWOK-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.95
Rot. Bonds8

About 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine

2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine (PubChem CID 106117057) has the molecular formula C11H21ClN4 and a molecular weight of 244.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine
PubChem CID106117057
Molecular FormulaC11H21ClN4
Molecular Weight244.77 g/mol
Exact Mass244.15
IUPAC Name2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1cn(C)nn1
InChIInChI=1S/C11H21ClN4/c1-3-4-10(5-6-12)7-13-8-11-9-16(2)15-14-11/h9-10,13H,3-8H2,1-2H3
InChIKeyRKDDPYMSCSPWOK-UHFFFAOYSA-N
XLogP1.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.95
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

2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191
2-[(1-methyltriazol-4-yl)methyl]-N-propylpentan-1-amine
CID 107052901
3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054038
3-[(1-methyltriazol-4-yl)methylamino]propane-1,2-diol
CID 66176969
3-ethyl-2-N,2-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]pentane-1,2-diamine
CID 62757749
4-[2-(bromomethyl)pentyl]-1-methyltriazole
CID 107058112
3-methoxy-2-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 62757060
2-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106117164
N-[(1-methyltriazol-4-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 55113610
1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
CID 107867129
2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
CID 106117244
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine?
The IUPAC name of 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine (CID 106117057) is 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine is CCCC(CCCl)CNCc1cn(C)nn1.
What is the InChIKey of 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine?
The InChIKey is RKDDPYMSCSPWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN4/c1-3-4-10(5-6-12)7-13-8-11-9-16(2)15-14-11/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine?
2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine has a molecular weight of 244.77 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine is sourced from PubChem (CID 106117057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).