N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine

C13H18ClN — CID 103578383

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCN[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN/c1-10(2)7-8-15-11(3)12-5-4-6-13(14)9-12/h4-7,9,11,15H,8H2,1-3H3/t11-/m1/s1
InChIKeyKSYCNCWRPIUVBS-LLVKDONJSA-N
MW223.75 g/mol
LogP3.96
Rot. Bonds4

About N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine

N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine (PubChem CID 103578383) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
PubChem CID103578383
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCN[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN/c1-10(2)7-8-15-11(3)12-5-4-6-13(14)9-12/h4-7,9,11,15H,8H2,1-3H3/t11-/m1/s1
InChIKeyKSYCNCWRPIUVBS-LLVKDONJSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol
CID 122156905
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 73335835
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 107900149
(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
CID 103242505
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
2-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81372498
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372508

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine (CID 103578383) is N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine is CC(C)=CCN[C@H](C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
The InChIKey is KSYCNCWRPIUVBS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClN/c1-10(2)7-8-15-11(3)12-5-4-6-13(14)9-12/h4-7,9,11,15H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103578383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).