N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine

C29H52BrN — CID 6426449

IUPACN-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)Cc1ccc(Br)cc1
InChIInChI=1S/C29H52BrN/c1-3-5-7-9-11-13-15-17-19-25-31(27-28-21-23-29(30)24-22-28)26-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25-27H2,1-2H3
InChIKeyMEGRRVYNHXXMJC-UHFFFAOYSA-N
MW494.65 g/mol
LogP10.31
Rot. Bonds22

About N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine

N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine (PubChem CID 6426449) has the molecular formula C29H52BrN and a molecular weight of 494.65 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
PubChem CID6426449
Molecular FormulaC29H52BrN
Molecular Weight494.65 g/mol
Exact Mass493.33
IUPAC NameN-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)Cc1ccc(Br)cc1
InChIInChI=1S/C29H52BrN/c1-3-5-7-9-11-13-15-17-19-25-31(27-28-21-23-29(30)24-22-28)26-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25-27H2,1-2H3
InChIKeyMEGRRVYNHXXMJC-UHFFFAOYSA-N
XLogP10.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
N-benzyl-N-propylhexan-1-amine
CID 123983090
N-dodecyl-N-[(4-ethenylphenyl)methyl]dodecan-1-amine
CID 14420666
N-[(4-ethenylphenyl)methyl]-N-nonylnonan-1-amine
CID 14420661
N,N-dibenzyldodecan-1-amine
CID 11508874
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
1-bromo-4-tetradecylbenzene
CID 71337489

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine (CID 6426449) is N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine is CCCCCCCCCCCN(CCCCCCCCCCC)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine?
The InChIKey is MEGRRVYNHXXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52BrN/c1-3-5-7-9-11-13-15-17-19-25-31(27-28-21-23-29(30)24-22-28)26-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25-27H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine?
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine has a molecular weight of 494.65 g/mol, XLogP of 10.31, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine is sourced from PubChem (CID 6426449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).