N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine

C17H27ClN2 — CID 114847751

IUPACN-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1N1CCCCCCC1
InChIInChI=1S/C17H27ClN2/c1-14(2)19-13-15-12-16(18)8-9-17(15)20-10-6-4-3-5-7-11-20/h8-9,12,14,19H,3-7,10-11,13H2,1-2H3
InChIKeyLIAPQXAWVKHKPF-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.61
Rot. Bonds4

About N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine

N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine (PubChem CID 114847751) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
PubChem CID114847751
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC NameN-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1N1CCCCCCC1
InChIInChI=1S/C17H27ClN2/c1-14(2)19-13-15-12-16(18)8-9-17(15)20-10-6-4-3-5-7-11-20/h8-9,12,14,19H,3-7,10-11,13H2,1-2H3
InChIKeyLIAPQXAWVKHKPF-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
N-[[5-chloro-2-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114847203
N-[(2-piperidin-1-yl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 123727304
N-[[5-chloro-2-(3-ethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114848465
N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 114853445
4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
CID 114851937
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[2-(azepan-1-yl)phenyl]methyl]propan-2-amine
CID 43280522
N-[(2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 43213770
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-2-amine
CID 114851794
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 114853905

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine (CID 114847751) is N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1N1CCCCCCC1.
What is the InChIKey of N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine?
The InChIKey is LIAPQXAWVKHKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-14(2)19-13-15-12-16(18)8-9-17(15)20-10-6-4-3-5-7-11-20/h8-9,12,14,19H,3-7,10-11,13H2,1-2H3.
What are the key properties of N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine?
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine has a molecular weight of 294.87 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 114847751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).