N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine

C17H28ClN3 — CID 114847469

IUPACN-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
SMILESCC(C)NCc1cc(Cl)ccc1N(C)C1CCN(C)CC1
InChIInChI=1S/C17H28ClN3/c1-13(2)19-12-14-11-15(18)5-6-17(14)21(4)16-7-9-20(3)10-8-16/h5-6,11,13,16,19H,7-10,12H2,1-4H3
InChIKeyRGJOODCFEZJYNN-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.37
Rot. Bonds5

About N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine

N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine (PubChem CID 114847469) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
PubChem CID114847469
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC NameN-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
SMILESCC(C)NCc1cc(Cl)ccc1N(C)C1CCN(C)CC1
InChIInChI=1S/C17H28ClN3/c1-13(2)19-12-14-11-15(18)5-6-17(14)21(4)16-7-9-20(3)10-8-16/h5-6,11,13,16,19H,7-10,12H2,1-4H3
InChIKeyRGJOODCFEZJYNN-UHFFFAOYSA-N
XLogP3.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 114845156
N-[4-chloro-2-(methylaminomethyl)phenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 114850104
N-[2-(bromomethyl)-4-chlorophenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 107082125
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-[(propan-2-ylamino)methyl]aniline
CID 114851500
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848952
2-[4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]anilino]-N-cyclopropylacetamide
CID 114850143
[5-chloro-2-[cyclopropyl(methyl)amino]phenyl]methanol
CID 114845206
2-(aminomethyl)-4-chloro-N-cyclopropyl-N-methylaniline
CID 62493641
N-[2-(2-aminoethyl)-4-chlorophenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 114861329
N-[2-(2-aminoethyl)-4-chlorophenyl]-N,1-dimethylpiperidin-3-amine
CID 114860797
N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 114851411

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine?
The IUPAC name of N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine (CID 114847469) is N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine is CC(C)NCc1cc(Cl)ccc1N(C)C1CCN(C)CC1.
What is the InChIKey of N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine?
The InChIKey is RGJOODCFEZJYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-13(2)19-12-14-11-15(18)5-6-17(14)21(4)16-7-9-20(3)10-8-16/h5-6,11,13,16,19H,7-10,12H2,1-4H3.
What are the key properties of N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine?
N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine has a molecular weight of 309.89 g/mol, XLogP of 3.37, 5 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,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 114847469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).