N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine

C16H25ClN2 — CID 79188653

IUPACN-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1c(Cl)cccc1N1CC(C)C(C)C1
InChIInChI=1S/C16H25ClN2/c1-11(2)18-8-14-15(17)6-5-7-16(14)19-9-12(3)13(4)10-19/h5-7,11-13,18H,8-10H2,1-4H3
InChIKeyPBMCPHRJNQGKFU-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.93
Rot. Bonds4

About N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine

N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 79188653) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID79188653
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1c(Cl)cccc1N1CC(C)C(C)C1
InChIInChI=1S/C16H25ClN2/c1-11(2)18-8-14-15(17)6-5-7-16(14)19-9-12(3)13(4)10-19/h5-7,11-13,18H,8-10H2,1-4H3
InChIKeyPBMCPHRJNQGKFU-UHFFFAOYSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (CID 79188653) is N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1c(Cl)cccc1N1CC(C)C(C)C1.
What is the InChIKey of N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is PBMCPHRJNQGKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-11(2)18-8-14-15(17)6-5-7-16(14)19-9-12(3)13(4)10-19/h5-7,11-13,18H,8-10H2,1-4H3.
What are the key properties of N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 280.84 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 79188653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).