N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline

C30H31NO — CID 118283118

IUPACN-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
SMILESCC#Cc1ccc(N(c2ccc(C#CC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C30H31NO/c1-4-7-8-9-24-32-30-22-20-29(21-23-30)31(27-16-12-25(10-5-2)13-17-27)28-18-14-26(11-6-3)15-19-28/h12-23H,4,7-9,24H2,1-3H3
InChIKeyLYIIDHXXHJVMRQ-UHFFFAOYSA-N
MW421.58 g/mol
LogP7.86
Rot. Bonds9

About N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline

N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline (PubChem CID 118283118) has the molecular formula C30H31NO and a molecular weight of 421.58 g/mol. Its IUPAC name is N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline.

Molecular Properties

Compound NameN-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
PubChem CID118283118
Molecular FormulaC30H31NO
Molecular Weight421.58 g/mol
Exact Mass421.24
IUPAC NameN-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
SMILESCC#Cc1ccc(N(c2ccc(C#CC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C30H31NO/c1-4-7-8-9-24-32-30-22-20-29(21-23-30)31(27-16-12-25(10-5-2)13-17-27)28-18-14-26(11-6-3)15-19-28/h12-23H,4,7-9,24H2,1-3H3
InChIKeyLYIIDHXXHJVMRQ-UHFFFAOYSA-N
XLogP7.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxy-N,N-dimethylaniline
CID 19782341
4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
CID 140583361
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
CID 162161210
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline?
The IUPAC name of N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline (CID 118283118) is N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline.
What is the SMILES notation for N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline?
The canonical SMILES for N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline is CC#Cc1ccc(N(c2ccc(C#CC)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline?
The InChIKey is LYIIDHXXHJVMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO/c1-4-7-8-9-24-32-30-22-20-29(21-23-30)31(27-16-12-25(10-5-2)13-17-27)28-18-14-26(11-6-3)15-19-28/h12-23H,4,7-9,24H2,1-3H3.
What are the key properties of N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline?
N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline has a molecular weight of 421.58 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline is sourced from PubChem (CID 118283118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).