3-chloro-N-hex-5-en-2-yl-4-propoxyaniline

C15H22ClNO — CID 113437888

IUPAC3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
SMILESC=CCCC(C)Nc1ccc(OCCC)c(Cl)c1
InChIInChI=1S/C15H22ClNO/c1-4-6-7-12(3)17-13-8-9-15(14(16)11-13)18-10-5-2/h4,8-9,11-12,17H,1,5-7,10H2,2-3H3
InChIKeyHTPIUYGSVVPUFY-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.90
Rot. Bonds8

About 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline

3-chloro-N-hex-5-en-2-yl-4-propoxyaniline (PubChem CID 113437888) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
PubChem CID113437888
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
SMILESC=CCCC(C)Nc1ccc(OCCC)c(Cl)c1
InChIInChI=1S/C15H22ClNO/c1-4-6-7-12(3)17-13-8-9-15(14(16)11-13)18-10-5-2/h4,8-9,11-12,17H,1,5-7,10H2,2-3H3
InChIKeyHTPIUYGSVVPUFY-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-hex-5-en-2-yl-4-methoxyaniline
CID 104583800
4-chloro-N-hex-5-en-2-yl-3-methoxyaniline
CID 107270538
3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
2-chloro-N-hex-5-en-2-ylpyridin-4-amine
CID 104655827
3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724
N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
CID 63451284
3-chloro-4-methoxy-N-nonan-2-ylaniline
CID 43129722
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
CID 107335831
N-hex-5-en-2-yl-4-methylaniline
CID 75525041
3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
CID 115917798
3-(difluoromethyl)-N-hex-5-en-2-ylaniline
CID 104584125
4-bromo-N-hex-5-en-2-yl-3-methylaniline
CID 104655310

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline?
The IUPAC name of 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline (CID 113437888) is 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline is C=CCCC(C)Nc1ccc(OCCC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline?
The InChIKey is HTPIUYGSVVPUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-4-6-7-12(3)17-13-8-9-15(14(16)11-13)18-10-5-2/h4,8-9,11-12,17H,1,5-7,10H2,2-3H3.
What are the key properties of 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline?
3-chloro-N-hex-5-en-2-yl-4-propoxyaniline has a molecular weight of 267.80 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hex-5-en-2-yl-4-propoxyaniline is sourced from PubChem (CID 113437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).