N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine

C18H29ClN2 — CID 81143074

IUPACN-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCCN(c2ccc(CNC(C)(C)C)cc2Cl)C1C
InChIInChI=1S/C18H29ClN2/c1-13-7-6-10-21(14(13)2)17-9-8-15(11-16(17)19)12-20-18(3,4)5/h8-9,11,13-14,20H,6-7,10,12H2,1-5H3
InChIKeyNZIGTGJCAZJTHF-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.85
Rot. Bonds3

About N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 81143074) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID81143074
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCCN(c2ccc(CNC(C)(C)C)cc2Cl)C1C
InChIInChI=1S/C18H29ClN2/c1-13-7-6-10-21(14(13)2)17-9-8-15(11-16(17)19)12-20-18(3,4)5/h8-9,11,13-14,20H,6-7,10,12H2,1-5H3
InChIKeyNZIGTGJCAZJTHF-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81148572
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
CID 81147829
N-[[4-(2,3-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62125029
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
N-[[3-chloro-4-(3-ethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 81146788
N-[[5-chloro-2-(2,3-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114924844
1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine
CID 63567826
N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63060508
2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol
CID 114798673
N-[[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81152195
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
2-methyl-N-[[3-methyl-4-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 62120673

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 81143074) is N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine is CC1CCCN(c2ccc(CNC(C)(C)C)cc2Cl)C1C.
What is the InChIKey of N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is NZIGTGJCAZJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13-7-6-10-21(14(13)2)17-9-8-15(11-16(17)19)12-20-18(3,4)5/h8-9,11,13-14,20H,6-7,10,12H2,1-5H3.
What are the key properties of N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 308.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81143074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).