3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline

C15H22ClNO — CID 113397839

IUPAC3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline
SMILESClCCCc1cccc(NCC2CCCCO2)c1
InChIInChI=1S/C15H22ClNO/c16-9-4-6-13-5-3-7-14(11-13)17-12-15-8-1-2-10-18-15/h3,5,7,11,15,17H,1-2,4,6,8-10,12H2
InChIKeyFRXHTPPQMKMNSS-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.84
Rot. Bonds6

About 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline

3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline (PubChem CID 113397839) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline
PubChem CID113397839
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline
SMILESClCCCc1cccc(NCC2CCCCO2)c1
InChIInChI=1S/C15H22ClNO/c16-9-4-6-13-5-3-7-14(11-13)17-12-15-8-1-2-10-18-15/h3,5,7,11,15,17H,1-2,4,6,8-10,12H2
InChIKeyFRXHTPPQMKMNSS-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
4-butyl-N-(oxan-2-ylmethyl)aniline
CID 43403485
3-[3-(oxan-2-ylmethylamino)propyl]aniline
CID 115341975
4-iodo-N-(oxan-2-ylmethyl)aniline
CID 43403484
N-[3-(oxolan-2-ylmethylamino)phenyl]cyclopropanecarboxamide
CID 82834678
4-N-(oxolan-2-ylmethyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112857246
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
N,3-bis(oxiran-2-ylmethyl)aniline
CID 87060762
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline?
The IUPAC name of 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline (CID 113397839) is 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline.
What is the SMILES notation for 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline?
The canonical SMILES for 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline is ClCCCc1cccc(NCC2CCCCO2)c1.
What is the InChIKey of 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline?
The InChIKey is FRXHTPPQMKMNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c16-9-4-6-13-5-3-7-14(11-13)17-12-15-8-1-2-10-18-15/h3,5,7,11,15,17H,1-2,4,6,8-10,12H2.
What are the key properties of 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline?
3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline has a molecular weight of 267.80 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline is sourced from PubChem (CID 113397839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).