N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine

C16H28ClN3 — CID 114851411

IUPACN'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCC(C)NCc1cc(Cl)ccc1N(C)CCCN(C)C
InChIInChI=1S/C16H28ClN3/c1-13(2)18-12-14-11-15(17)7-8-16(14)20(5)10-6-9-19(3)4/h7-8,11,13,18H,6,9-10,12H2,1-5H3
InChIKeyWAQXMMXURMJQKO-UHFFFAOYSA-N
MW297.87 g/mol
LogP3.23
Rot. Bonds8

About N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 114851411) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID114851411
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC NameN'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCC(C)NCc1cc(Cl)ccc1N(C)CCCN(C)C
InChIInChI=1S/C16H28ClN3/c1-13(2)18-12-14-11-15(17)7-8-16(14)20(5)10-6-9-19(3)4/h7-8,11,13,18H,6,9-10,12H2,1-5H3
InChIKeyWAQXMMXURMJQKO-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

4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-[(propan-2-ylamino)methyl]aniline
CID 114851500
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850889
N,N,N'-trimethyl-N'-[2-methyl-5-[(propan-2-ylamino)methyl]-4-pyridinyl]propane-1,3-diamine
CID 81247572
2-[4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]anilino]-N-cyclopropylacetamide
CID 114850143
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848952
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022
4-[4-chloro-N-methyl-2-(methylaminomethyl)anilino]butan-2-ol
CID 114853635
4-chloro-N-methyl-N-(3-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114850493
N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 114847469
N-butyl-4-chloro-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 114847398
4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline
CID 114849487
N-butyl-4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847405

Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 114851411) is N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine is CC(C)NCc1cc(Cl)ccc1N(C)CCCN(C)C.
What is the InChIKey of N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is WAQXMMXURMJQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-13(2)18-12-14-11-15(17)7-8-16(14)20(5)10-6-9-19(3)4/h7-8,11,13,18H,6,9-10,12H2,1-5H3.
What are the key properties of N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-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 N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 114851411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).