2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C16H28ClN3 — CID 103190017

IUPAC2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCNCc1c(Cl)cccc1N(CC)C(C)CN(C)C
InChIInChI=1S/C16H28ClN3/c1-6-18-11-14-15(17)9-8-10-16(14)20(7-2)13(3)12-19(4)5/h8-10,13,18H,6-7,11-12H2,1-5H3
InChIKeyZNCRJFXRHJHADD-UHFFFAOYSA-N
MW297.87 g/mol
LogP3.23
Rot. Bonds8

About 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103190017) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103190017
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC Name2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCNCc1c(Cl)cccc1N(CC)C(C)CN(C)C
InChIInChI=1S/C16H28ClN3/c1-6-18-11-14-15(17)9-8-10-16(14)20(7-2)13(3)12-19(4)5/h8-10,13,18H,6-7,11-12H2,1-5H3
InChIKeyZNCRJFXRHJHADD-UHFFFAOYSA-N
XLogP3.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-ethyl-2-N-[2-(ethylaminomethyl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190068
2-[3-chloro-2-(ethylaminomethyl)-N-propan-2-ylanilino]acetamide
CID 54989235
2-N-[5-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190004
2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid
CID 103189642
3-chloro-N-(cyclopropylmethyl)-2-(ethylaminomethyl)-N-propan-2-ylaniline
CID 54999469
N-butan-2-yl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058596
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 60893129
2-N-ethyl-2-N-[4-(ethylaminomethyl)-2-methylphenyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190030
3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline
CID 63551401
N-benzyl-3-chloro-N-ethyl-2-(ethylaminomethyl)aniline
CID 43281523
2-N-ethyl-2-N-[3-(ethylaminomethyl)-4-pyridinyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 103191478

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103190017) is 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCNCc1c(Cl)cccc1N(CC)C(C)CN(C)C.
What is the InChIKey of 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is ZNCRJFXRHJHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-6-18-11-14-15(17)9-8-10-16(14)20(7-2)13(3)12-19(4)5/h8-10,13,18H,6-7,11-12H2,1-5H3.
What are the key properties of 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 297.87 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103190017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).