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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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).