1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene

C30H31Br2N — CID 70441708

IUPAC1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene
SMILESBrc1ccc(CNCc2ccc(Br)cc2)cc1.CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18.C14H13Br2N/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h3-8,10-13,16H,2,9H2,1H3;1-8,17H,9-10H2
InChIKeyADUHNSSWKGKQBT-UHFFFAOYSA-N
MW565.39 g/mol
LogP9.12
Rot. Bonds8

About 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene

1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene (PubChem CID 70441708) has the molecular formula C30H31Br2N and a molecular weight of 565.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene
PubChem CID70441708
Molecular FormulaC30H31Br2N
Molecular Weight565.39 g/mol
Exact Mass563.08
IUPAC Name1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene
SMILESBrc1ccc(CNCc2ccc(Br)cc2)cc1.CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18.C14H13Br2N/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h3-8,10-13,16H,2,9H2,1H3;1-8,17H,9-10H2
InChIKeyADUHNSSWKGKQBT-UHFFFAOYSA-N
XLogP9.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.39
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
N-benzyl-2-(4-bromophenyl)propan-1-amine
CID 67472007
3-[[(4-bromophenyl)methylamino]methyl]hexan-1-ol
CID 111470613
2-[4-(1-phenylbutyl)phenyl]ethanol
CID 166439052
3-(4-bromophenyl)-2-phenyl-N-propylpropan-1-amine
CID 65429859
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
1-bromo-4-[1-(4-bromophenyl)pentyl]benzene
CID 154634126
1-bromo-4-[3-phenyl-3-(4-phenylphenyl)propyl]benzene
CID 144705037
1-bromo-4-[1-(2-methoxyphenyl)butyl]benzene
CID 58302960

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene?
The IUPAC name of 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene (CID 70441708) is 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene?
The canonical SMILES for 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene is Brc1ccc(CNCc2ccc(Br)cc2)cc1.CCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene?
The InChIKey is ADUHNSSWKGKQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C14H13Br2N/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h3-8,10-13,16H,2,9H2,1H3;1-8,17H,9-10H2.
What are the key properties of 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene?
1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene has a molecular weight of 565.39 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene is sourced from PubChem (CID 70441708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).