3-(3-chloropropyl)-N-pentan-2-ylaniline

C14H22ClN — CID 107887553

IUPAC3-(3-chloropropyl)-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1cccc(CCCCl)c1
InChIInChI=1S/C14H22ClN/c1-3-6-12(2)16-14-9-4-7-13(11-14)8-5-10-15/h4,7,9,11-12,16H,3,5-6,8,10H2,1-2H3
InChIKeyOQZXWNSDATXUKS-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.46
Rot. Bonds7

About 3-(3-chloropropyl)-N-pentan-2-ylaniline

3-(3-chloropropyl)-N-pentan-2-ylaniline (PubChem CID 107887553) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 3-(3-chloropropyl)-N-pentan-2-ylaniline.

Molecular Properties

Compound Name3-(3-chloropropyl)-N-pentan-2-ylaniline
PubChem CID107887553
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name3-(3-chloropropyl)-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1cccc(CCCCl)c1
InChIInChI=1S/C14H22ClN/c1-3-6-12(2)16-14-9-4-7-13(11-14)8-5-10-15/h4,7,9,11-12,16H,3,5-6,8,10H2,1-2H3
InChIKeyOQZXWNSDATXUKS-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-pentan-2-ylaniline
CID 43102191
3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
CID 115929376
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
N-hexan-2-yl-3-(methoxymethyl)aniline
CID 43778851
3-tert-butyl-N-pentan-2-ylaniline
CID 175117578
3-(pentan-2-ylamino)benzaldehyde
CID 107887286
N-(5-phenylpentan-2-yl)aniline
CID 134967933
N-hexan-2-yl-3-propan-2-ylaniline
CID 43768976
N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691855
3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 113397854
4-(3-chloroanilino)pentan-1-ol
CID 115975852
3-(heptan-2-ylamino)phenol
CID 43207062

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-N-pentan-2-ylaniline?
The IUPAC name of 3-(3-chloropropyl)-N-pentan-2-ylaniline (CID 107887553) is 3-(3-chloropropyl)-N-pentan-2-ylaniline.
What is the SMILES notation for 3-(3-chloropropyl)-N-pentan-2-ylaniline?
The canonical SMILES for 3-(3-chloropropyl)-N-pentan-2-ylaniline is CCCC(C)Nc1cccc(CCCCl)c1.
What is the InChIKey of 3-(3-chloropropyl)-N-pentan-2-ylaniline?
The InChIKey is OQZXWNSDATXUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-3-6-12(2)16-14-9-4-7-13(11-14)8-5-10-15/h4,7,9,11-12,16H,3,5-6,8,10H2,1-2H3.
What are the key properties of 3-(3-chloropropyl)-N-pentan-2-ylaniline?
3-(3-chloropropyl)-N-pentan-2-ylaniline has a molecular weight of 239.79 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-N-pentan-2-ylaniline is sourced from PubChem (CID 107887553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).