N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine

C29H52BrN — CID 6426450

IUPACN-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)Cc1cccc(Br)c1
InChIInChI=1S/C29H52BrN/c1-3-5-7-9-11-13-15-17-19-24-31(27-28-22-21-23-29(30)26-28)25-20-18-16-14-12-10-8-6-4-2/h21-23,26H,3-20,24-25,27H2,1-2H3
InChIKeyDBFSVHBOSMSBJL-UHFFFAOYSA-N
MW494.65 g/mol
LogP10.31
Rot. Bonds22

About N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine

N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine (PubChem CID 6426450) has the molecular formula C29H52BrN and a molecular weight of 494.65 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
PubChem CID6426450
Molecular FormulaC29H52BrN
Molecular Weight494.65 g/mol
Exact Mass493.33
IUPAC NameN-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)Cc1cccc(Br)c1
InChIInChI=1S/C29H52BrN/c1-3-5-7-9-11-13-15-17-19-24-31(27-28-22-21-23-29(30)26-28)25-20-18-16-14-12-10-8-6-4-2/h21-23,26H,3-20,24-25,27H2,1-2H3
InChIKeyDBFSVHBOSMSBJL-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-propylpropan-1-amine
CID 60684600
N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426449
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 61416596
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N'-[(3-bromophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 782623
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine (CID 6426450) is N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine is CCCCCCCCCCCN(CCCCCCCCCCC)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine?
The InChIKey is DBFSVHBOSMSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52BrN/c1-3-5-7-9-11-13-15-17-19-24-31(27-28-22-21-23-29(30)26-28)25-20-18-16-14-12-10-8-6-4-2/h21-23,26H,3-20,24-25,27H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine?
N-[(3-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-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine is sourced from PubChem (CID 6426450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).