1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

C27H32BrN — CID 135002310

IUPAC1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#Cc1ccccc1)c1cc2c(cc1Br)CCCC2
InChIInChI=1S/C27H32BrN/c1-26(2,3)19-27(4,5)29-25(16-15-20-11-7-6-8-12-20)23-17-21-13-9-10-14-22(21)18-24(23)28/h6-8,11-12,17-18H,9-10,13-14,19H2,1-5H3/b29-25+
InChIKeyQAWFQZHWJBUSHC-XLVZBRSZSA-N
MW450.46 g/mol
LogP7.38
Rot. Bonds3

About 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (PubChem CID 135002310) has the molecular formula C27H32BrN and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.

Molecular Properties

Compound Name1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
PubChem CID135002310
Molecular FormulaC27H32BrN
Molecular Weight450.46 g/mol
Exact Mass449.17
IUPAC Name1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#Cc1ccccc1)c1cc2c(cc1Br)CCCC2
InChIInChI=1S/C27H32BrN/c1-26(2,3)19-27(4,5)29-25(16-15-20-11-7-6-8-12-20)23-17-21-13-9-10-14-22(21)18-24(23)28/h6-8,11-12,17-18H,9-10,13-14,19H2,1-5H3/b29-25+
InChIKeyQAWFQZHWJBUSHC-XLVZBRSZSA-N
XLogP7.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-(4-methylphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101534292
1-(2-bromophenyl)-3-naphthalen-1-yl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101534293
1-(2-bromo-4,5-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002094
1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002302
1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002303
1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002312
(E)-[(4-bromophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydrazine
CID 57679546
(NE)-N-[(4-bromophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine
CID 57679637
1-(6-Bromo-2-methylnaphthalen-1-yl)-3,4-dihydroisoquinoline
CID 69951804
1-(7-Bromo-2-methylnaphthalen-1-yl)-3,4-dihydroisoquinoline
CID 69953006
(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine
CID 87851171
(Z)-[(4-bromophenyl)-(5-ethyl-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydrazine
CID 142982133

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The IUPAC name of 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (CID 135002310) is 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.
What is the SMILES notation for 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The canonical SMILES for 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is CC(C)(C)CC(C)(C)/N=C(\C#Cc1ccccc1)c1cc2c(cc1Br)CCCC2.
What is the InChIKey of 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The InChIKey is QAWFQZHWJBUSHC-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H32BrN/c1-26(2,3)19-27(4,5)29-25(16-15-20-11-7-6-8-12-20)23-17-21-13-9-10-14-22(21)18-24(23)28/h6-8,11-12,17-18H,9-10,13-14,19H2,1-5H3/b29-25+.
What are the key properties of 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine has a molecular weight of 450.46 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is sourced from PubChem (CID 135002310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).