N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline

C28H31N — CID 86151153

IUPACN,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline
SMILESCN(C)c1ccc(CCCCCCc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C28H31N/c1-29(2)25-19-17-22(18-20-25)11-5-3-4-6-12-23-21-24-13-7-8-14-26(24)28-16-10-9-15-27(23)28/h7-10,13-21H,3-6,11-12H2,1-2H3
InChIKeyDLONDNXNWHFDSQ-UHFFFAOYSA-N
MW381.56 g/mol
LogP7.40
Rot. Bonds8

About N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline

N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline (PubChem CID 86151153) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline
PubChem CID86151153
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC NameN,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline
SMILESCN(C)c1ccc(CCCCCCc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C28H31N/c1-29(2)25-19-17-22(18-20-25)11-5-3-4-6-12-23-21-24-13-7-8-14-26(24)28-16-10-9-15-27(23)28/h7-10,13-21H,3-6,11-12H2,1-2H3
InChIKeyDLONDNXNWHFDSQ-UHFFFAOYSA-N
XLogP7.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-(6-naphthalen-1-ylhexyl)aniline
CID 132545214
N,N-dimethyl-3-phenanthren-9-ylpropan-1-amine
CID 170865144
4-heptyl-N,N-dimethylaniline
CID 20777180
4-(6-bromohexyl)-N,N-dimethylaniline
CID 142754958
N,N-dimethyl-3-phenanthren-3-ylpropan-1-amine
CID 170865620
3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene
CID 15440441
N-(3-phenanthren-9-ylpropyl)aniline
CID 86246592
2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
N,N-dimethyl-4-(3-phenoxypropyl)aniline
CID 91358469
4-decyl-N-methylnaphthalen-2-amine
CID 174691059
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
1,2,3-trioctylnaphthalene
CID 20513034

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline?
The IUPAC name of N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline (CID 86151153) is N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline?
The canonical SMILES for N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline is CN(C)c1ccc(CCCCCCc2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline?
The InChIKey is DLONDNXNWHFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-29(2)25-19-17-22(18-20-25)11-5-3-4-6-12-23-21-24-13-7-8-14-26(24)28-16-10-9-15-27(23)28/h7-10,13-21H,3-6,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline?
N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline has a molecular weight of 381.56 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline is sourced from PubChem (CID 86151153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).