N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline

C24H36BrNO — CID 138519643

IUPACN-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline
SMILESCCCCCCCCCCN(CC1=CCC(Br)C=C1)c1ccc(OC)cc1
InChIInChI=1S/C24H36BrNO/c1-3-4-5-6-7-8-9-10-19-26(20-21-11-13-22(25)14-12-21)23-15-17-24(27-2)18-16-23/h11-13,15-18,22H,3-10,14,19-20H2,1-2H3
InChIKeyIRGQWFSFZDFCDG-UHFFFAOYSA-N
MW434.46 g/mol
LogP7.29
Rot. Bonds13

About N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline

N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline (PubChem CID 138519643) has the molecular formula C24H36BrNO and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline
PubChem CID138519643
Molecular FormulaC24H36BrNO
Molecular Weight434.46 g/mol
Exact Mass433.20
IUPAC NameN-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline
SMILESCCCCCCCCCCN(CC1=CCC(Br)C=C1)c1ccc(OC)cc1
InChIInChI=1S/C24H36BrNO/c1-3-4-5-6-7-8-9-10-19-26(20-21-11-13-22(25)14-12-21)23-15-17-24(27-2)18-16-23/h11-13,15-18,22H,3-10,14,19-20H2,1-2H3
InChIKeyIRGQWFSFZDFCDG-UHFFFAOYSA-N
XLogP7.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline
CID 138519624
N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
CID 138518673
4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N-decyl-4-methoxy-N-(naphthalen-1-ylmethyl)aniline
CID 154621195
N-(7,8-dihydronaphthalen-1-ylmethyl)-4-methoxy-N-nonylaniline
CID 138519618
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
CID 142550061
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline?
The IUPAC name of N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline (CID 138519643) is N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline.
What is the SMILES notation for N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline?
The canonical SMILES for N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline is CCCCCCCCCCN(CC1=CCC(Br)C=C1)c1ccc(OC)cc1.
What is the InChIKey of N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline?
The InChIKey is IRGQWFSFZDFCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrNO/c1-3-4-5-6-7-8-9-10-19-26(20-21-11-13-22(25)14-12-21)23-15-17-24(27-2)18-16-23/h11-13,15-18,22H,3-10,14,19-20H2,1-2H3.
What are the key properties of N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline?
N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline has a molecular weight of 434.46 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline is sourced from PubChem (CID 138519643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).