4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine

C13H20ClNO — CID 83188272

IUPAC4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
SMILESCOc1ccc(CCNC(C)CCCl)cc1
InChIInChI=1S/C13H20ClNO/c1-11(7-9-14)15-10-8-12-3-5-13(16-2)6-4-12/h3-6,11,15H,7-10H2,1-2H3
InChIKeyKISCVDFEOIUIDM-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.84
Rot. Bonds7

About 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine

4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine (PubChem CID 83188272) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
PubChem CID83188272
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
SMILESCOc1ccc(CCNC(C)CCCl)cc1
InChIInChI=1S/C13H20ClNO/c1-11(7-9-14)15-10-8-12-3-5-13(16-2)6-4-12/h3-6,11,15H,7-10H2,1-2H3
InChIKeyKISCVDFEOIUIDM-UHFFFAOYSA-N
XLogP2.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.84
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

N-[2-(4-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 43178052
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
(2R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962704
N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
CID 43178051
(2S)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962702
1-(4-methoxyphenyl)-N-(2-phenylethyl)propan-2-amine
CID 43508719
N-[4-(4-methoxyphenyl)butan-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 43754790
methyl 3-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 43536651
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
N-[3-(4-methoxyphenyl)propyl]butan-2-amine
CID 61023386
N-[2-(5,6-dimethoxy-3-pyridinyl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
CID 91665629
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
CID 5147026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine (CID 83188272) is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine is COc1ccc(CCNC(C)CCCl)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine?
The InChIKey is KISCVDFEOIUIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-11(7-9-14)15-10-8-12-3-5-13(16-2)6-4-12/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine?
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine has a molecular weight of 241.76 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine is sourced from PubChem (CID 83188272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).