N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline

C17H27NO — CID 134862029

IUPACN-(3,7-dimethyloct-6-enyl)-4-methoxyaniline
SMILESCOc1ccc(NCCC(C)CCC=C(C)C)cc1
InChIInChI=1S/C17H27NO/c1-14(2)6-5-7-15(3)12-13-18-16-8-10-17(19-4)11-9-16/h6,8-11,15,18H,5,7,12-13H2,1-4H3
InChIKeyOLRXCHZENPTDSB-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.88
Rot. Bonds8

About N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline

N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline (PubChem CID 134862029) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline.

Molecular Properties

Compound NameN-(3,7-dimethyloct-6-enyl)-4-methoxyaniline
PubChem CID134862029
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-(3,7-dimethyloct-6-enyl)-4-methoxyaniline
SMILESCOc1ccc(NCCC(C)CCC=C(C)C)cc1
InChIInChI=1S/C17H27NO/c1-14(2)6-5-7-15(3)12-13-18-16-8-10-17(19-4)11-9-16/h6,8-11,15,18H,5,7,12-13H2,1-4H3
InChIKeyOLRXCHZENPTDSB-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(3-phenylbutyl)aniline
CID 15317290
ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
CID 154720263
(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid
CID 155024023
2-(4-methoxyphenyl)-N-[4-(3-methylbutylamino)phenyl]acetamide
CID 112985099
1-(3-methoxyphenyl)-3,7-dimethyloct-6-en-1-ol
CID 14977112
[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
CID 69379924
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 68597070
(Z)-10-hydroxy-1-(4-methoxyphenyl)-4,8-dimethyldec-4-en-1-one
CID 140821197
(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
CID 71425675
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
1-methoxy-4-[(3E)-2,4,8-trimethylnona-3,7-dienyl]benzene
CID 69088540
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline?
The IUPAC name of N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline (CID 134862029) is N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline.
What is the SMILES notation for N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline?
The canonical SMILES for N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline is COc1ccc(NCCC(C)CCC=C(C)C)cc1.
What is the InChIKey of N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline?
The InChIKey is OLRXCHZENPTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-14(2)6-5-7-15(3)12-13-18-16-8-10-17(19-4)11-9-16/h6,8-11,15,18H,5,7,12-13H2,1-4H3.
What are the key properties of N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline?
N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline has a molecular weight of 261.41 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline is sourced from PubChem (CID 134862029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).