3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline

C15H22ClNO2 — CID 115917798

IUPAC3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)C2CCOC2)cc1Cl
InChIInChI=1S/C15H22ClNO2/c1-3-7-19-15-5-4-13(9-14(15)16)17-11(2)12-6-8-18-10-12/h4-5,9,11-12,17H,3,6-8,10H2,1-2H3
InChIKeyWKOUVLOXMHPZDQ-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.97
Rot. Bonds6

About 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline

3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline (PubChem CID 115917798) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
PubChem CID115917798
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)C2CCOC2)cc1Cl
InChIInChI=1S/C15H22ClNO2/c1-3-7-19-15-5-4-13(9-14(15)16)17-11(2)12-6-8-18-10-12/h4-5,9,11-12,17H,3,6-8,10H2,1-2H3
InChIKeyWKOUVLOXMHPZDQ-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(oxolan-3-yl)ethyl]-2-propoxyaniline
CID 115929019
2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
CID 115929193
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
CID 43727180
3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
CID 124628141
3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
4-fluoro-3-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 114838689
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
4-butyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916962
3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335961
2-ethoxy-4-methyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115929063
N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
CID 63451284
3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
CID 79707222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline (CID 115917798) is 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline is CCCOc1ccc(NC(C)C2CCOC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline?
The InChIKey is WKOUVLOXMHPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-3-7-19-15-5-4-13(9-14(15)16)17-11(2)12-6-8-18-10-12/h4-5,9,11-12,17H,3,6-8,10H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline?
3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline has a molecular weight of 283.80 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline is sourced from PubChem (CID 115917798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).