(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine

C15H22BrNOS — CID 142978258

IUPAC(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine
SMILESCC(C)C(/C=C/c1ccc(Br)cc1)NCCCSO
InChIInChI=1S/C15H22BrNOS/c1-12(2)15(17-10-3-11-19-18)9-6-13-4-7-14(16)8-5-13/h4-9,12,15,17-18H,3,10-11H2,1-2H3/b9-6+
InChIKeyLWDDPUVSHKYEBZ-RMKNXTFCSA-N
MW344.32 g/mol
LogP4.67
Rot. Bonds8

About (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine

(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine (PubChem CID 142978258) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine
PubChem CID142978258
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine
SMILESCC(C)C(/C=C/c1ccc(Br)cc1)NCCCSO
InChIInChI=1S/C15H22BrNOS/c1-12(2)15(17-10-3-11-19-18)9-6-13-4-7-14(16)8-5-13/h4-9,12,15,17-18H,3,10-11H2,1-2H3/b9-6+
InChIKeyLWDDPUVSHKYEBZ-RMKNXTFCSA-N
XLogP4.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E,3S)-1-(4-bromophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771633
(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
CID 143236237
3-[[(E)-1-(4-fluorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 58724654
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 90714212
3-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(E,3S)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771729
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
1-bromo-4-[(E)-3,3-difluoroprop-1-enyl]benzene
CID 125476010
N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine
CID 103087520
(E)-1,3-bis(4-bromophenyl)prop-2-en-1-ol
CID 24894592
1-bromo-4-(3-phenylbut-1-enyl)benzene
CID 162347455

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine?
The IUPAC name of (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine (CID 142978258) is (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine.
What is the SMILES notation for (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine?
The canonical SMILES for (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine is CC(C)C(/C=C/c1ccc(Br)cc1)NCCCSO.
What is the InChIKey of (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine?
The InChIKey is LWDDPUVSHKYEBZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-12(2)15(17-10-3-11-19-18)9-6-13-4-7-14(16)8-5-13/h4-9,12,15,17-18H,3,10-11H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine?
(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine has a molecular weight of 344.32 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine is sourced from PubChem (CID 142978258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).