N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline

C28H35N3 — CID 59057682

IUPACN-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILESCCCN=C1C=CC(=C(c2ccc(NCCC)cc2)c2ccc(NCCC)cc2)C=C1
InChIInChI=1S/C28H35N3/c1-4-19-29-25-13-7-22(8-14-25)28(23-9-15-26(16-10-23)30-20-5-2)24-11-17-27(18-12-24)31-21-6-3/h7-18,29-30H,4-6,19-21H2,1-3H3
InChIKeyUXURCVKTGQUHLW-UHFFFAOYSA-N
MW413.61 g/mol
LogP7.11
Rot. Bonds10

About N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline

N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline (PubChem CID 59057682) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline.

Molecular Properties

Compound NameN-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
PubChem CID59057682
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC NameN-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILESCCCN=C1C=CC(=C(c2ccc(NCCC)cc2)c2ccc(NCCC)cc2)C=C1
InChIInChI=1S/C28H35N3/c1-4-19-29-25-13-7-22(8-14-25)28(23-9-15-26(16-10-23)30-20-5-2)24-11-17-27(18-12-24)31-21-6-3/h7-18,29-30H,4-6,19-21H2,1-3H3
InChIKeyUXURCVKTGQUHLW-UHFFFAOYSA-N
XLogP7.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(propylamino)phenyl]ethanone
CID 7304598
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
[4-(propylamino)phenyl]methanol
CID 82668177
N-propylaniline
CID 12153
N-(2,6-dimethylphenyl)-4-(propylamino)benzamide
CID 62166423
N-pentyl-4-(propylamino)benzamide
CID 62185567
[4-(propylamino)phenyl]phosphonic acid
CID 3029986
N-butan-2-yl-4-(propylamino)benzamide
CID 62171300
[4-(propylamino)phenyl]urea
CID 43745026
N-(3-bromo-4-fluorophenyl)-4-(propylamino)benzamide
CID 104781544
4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline
CID 23845295
N-cyclobutyl-4-(propylamino)benzamide
CID 55067083

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The IUPAC name of N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline (CID 59057682) is N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline.
What is the SMILES notation for N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The canonical SMILES for N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline is CCCN=C1C=CC(=C(c2ccc(NCCC)cc2)c2ccc(NCCC)cc2)C=C1.
What is the InChIKey of N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The InChIKey is UXURCVKTGQUHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3/c1-4-19-29-25-13-7-22(8-14-25)28(23-9-15-26(16-10-23)30-20-5-2)24-11-17-27(18-12-24)31-21-6-3/h7-18,29-30H,4-6,19-21H2,1-3H3.
What are the key properties of N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline has a molecular weight of 413.61 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline is sourced from PubChem (CID 59057682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).