N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine

C17H30ClN3 — CID 102991694

IUPACN'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1ccc(CN)cc1Cl
InChIInChI=1S/C17H30ClN3/c1-4-20(5-2)10-7-11-21(6-3)14-16-9-8-15(13-19)12-17(16)18/h8-9,12H,4-7,10-11,13-14,19H2,1-3H3
InChIKeyBMOXKUGKDSNMKR-UHFFFAOYSA-N
MW311.90 g/mol
LogP3.35
Rot. Bonds10

About N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine

N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 102991694) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID102991694
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC NameN'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1ccc(CN)cc1Cl
InChIInChI=1S/C17H30ClN3/c1-4-20(5-2)10-7-11-21(6-3)14-16-9-8-15(13-19)12-17(16)18/h8-9,12H,4-7,10-11,13-14,19H2,1-3H3
InChIKeyBMOXKUGKDSNMKR-UHFFFAOYSA-N
XLogP3.35
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Clobenzorex
CID 735998
Benzenemethanamine, 3-chloro-N-methyl-
CID 122721
Benzenemethanamine, 2-chloro-N-methyl-
CID 66754
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)
CID 9705
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
Benzenemethanamine, 2,6-dichloro-N-methyl-
CID 485433
Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
[2-Amino-1-(2-Chlorophenyl)Ethyl]Dimethylamine
CID 3158580
N-(3-Chlorobenzyl)ethanamine
CID 457583
1-(3-Chlorobenzyl)azepane
CID 791415
N~1~,N~2~-bis(3-chlorobenzyl)-1,2-ethanediamine
CID 4356156

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine (CID 102991694) is N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)Cc1ccc(CN)cc1Cl.
What is the InChIKey of N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is BMOXKUGKDSNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-4-20(5-2)10-7-11-21(6-3)14-16-9-8-15(13-19)12-17(16)18/h8-9,12H,4-7,10-11,13-14,19H2,1-3H3.
What are the key properties of N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine has a molecular weight of 311.90 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 102991694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).