N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine

C17H27ClN2 — CID 114853445

IUPACN-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1N1CCC(C(C)C)C1
InChIInChI=1S/C17H27ClN2/c1-12(2)14-7-8-20(11-14)17-6-5-16(18)9-15(17)10-19-13(3)4/h5-6,9,12-14,19H,7-8,10-11H2,1-4H3
InChIKeyJDBAPQMSMONQHU-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.32
Rot. Bonds5

About N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine

N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 114853445) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID114853445
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC NameN-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1N1CCC(C(C)C)C1
InChIInChI=1S/C17H27ClN2/c1-12(2)14-7-8-20(11-14)17-6-5-16(18)9-15(17)10-19-13(3)4/h5-6,9,12-14,19H,7-8,10-11H2,1-4H3
InChIKeyJDBAPQMSMONQHU-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114847203
N-[[5-chloro-2-(3-ethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114848465
2-[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 114862190
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-2-amine
CID 114851794
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751
1-[1-[4-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853256
1-[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]ethanol
CID 106836700
1-[5-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 114853468
N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114853448
N-[[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114851073
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (CID 114853445) is N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1N1CCC(C(C)C)C1.
What is the InChIKey of N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is JDBAPQMSMONQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-12(2)14-7-8-20(11-14)17-6-5-16(18)9-15(17)10-19-13(3)4/h5-6,9,12-14,19H,7-8,10-11H2,1-4H3.
What are the key properties of N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 294.87 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114853445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).