(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine

C14H20ClNO — CID 81430543

IUPAC(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
SMILESCc1ccc(OCC(C)NC/C=C/CCl)cc1
InChIInChI=1S/C14H20ClNO/c1-12-5-7-14(8-6-12)17-11-13(2)16-10-4-3-9-15/h3-8,13,16H,9-11H2,1-2H3/b4-3+
InChIKeySOYLNQPPUFHOER-ONEGZZNKSA-N
MW253.77 g/mol
LogP3.15
Rot. Bonds7

About (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine

(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine (PubChem CID 81430543) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
PubChem CID81430543
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
SMILESCc1ccc(OCC(C)NC/C=C/CCl)cc1
InChIInChI=1S/C14H20ClNO/c1-12-5-7-14(8-6-12)17-11-13(2)16-10-4-3-9-15/h3-8,13,16H,9-11H2,1-2H3/b4-3+
InChIKeySOYLNQPPUFHOER-ONEGZZNKSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine
CID 79168016
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
1-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-2-amine
CID 61167930
N-[1-(4-methylphenoxy)propan-2-yl]cyclopentanamine
CID 61168103
N-[(3,4-difluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 61167924
N-(2-ethylsulfonylethyl)-1-(4-methylphenoxy)propan-2-amine
CID 61168340
6-[1-(4-methylphenoxy)propan-2-ylamino]hexan-1-ol
CID 107703257
N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine
CID 114525099
5-methyl-N-[1-(4-methylphenoxy)propan-2-yl]hexan-2-amine
CID 63452663
(2R)-1-(4-methylphenoxy)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]propan-2-amine
CID 97222553
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 79420610

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine (CID 81430543) is (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine is Cc1ccc(OCC(C)NC/C=C/CCl)cc1.
What is the InChIKey of (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine?
The InChIKey is SOYLNQPPUFHOER-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-12-5-7-14(8-6-12)17-11-13(2)16-10-4-3-9-15/h3-8,13,16H,9-11H2,1-2H3/b4-3+.
What are the key properties of (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine?
(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine has a molecular weight of 253.77 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine is sourced from PubChem (CID 81430543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).