N-[3-(10-bromophenanthren-9-yl)propyl]aniline

C23H20BrN — CID 10000449

IUPACN-[3-(10-bromophenanthren-9-yl)propyl]aniline
SMILESBrc1c(CCCNc2ccccc2)c2ccccc2c2ccccc12
InChIInChI=1S/C23H20BrN/c24-23-21-14-7-6-13-19(21)18-11-4-5-12-20(18)22(23)15-8-16-25-17-9-2-1-3-10-17/h1-7,9-14,25H,8,15-16H2
InChIKeyNVWXBYDLPFRLPH-UHFFFAOYSA-N
MW390.32 g/mol
LogP6.80
Rot. Bonds5

About N-[3-(10-bromophenanthren-9-yl)propyl]aniline

N-[3-(10-bromophenanthren-9-yl)propyl]aniline (PubChem CID 10000449) has the molecular formula C23H20BrN and a molecular weight of 390.32 g/mol. Its IUPAC name is N-[3-(10-bromophenanthren-9-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(10-bromophenanthren-9-yl)propyl]aniline
PubChem CID10000449
Molecular FormulaC23H20BrN
Molecular Weight390.32 g/mol
Exact Mass389.08
IUPAC NameN-[3-(10-bromophenanthren-9-yl)propyl]aniline
SMILESBrc1c(CCCNc2ccccc2)c2ccccc2c2ccccc12
InChIInChI=1S/C23H20BrN/c24-23-21-14-7-6-13-19(21)18-11-4-5-12-20(18)22(23)15-8-16-25-17-9-2-1-3-10-17/h1-7,9-14,25H,8,15-16H2
InChIKeyNVWXBYDLPFRLPH-UHFFFAOYSA-N
XLogP6.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.32
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenanthren-9-ylpropyl)aniline
CID 86246592
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
N-(5-bromopentyl)aniline
CID 20759134
N-[3-(4-fluorophenyl)propyl]aniline
CID 91405958
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
N-[3-(4-propylphenyl)propyl]aniline
CID 90752574
N-[3-(3-bromoindol-1-yl)propyl]aniline
CID 63506327
N-(4-trimethylsilylbutyl)aniline
CID 172713134
disodium;N,N'-diphenylethane-1,2-diamine;hydride
CID 173210842
N-[3-(3-fluorophenyl)propyl]aniline
CID 90949937
10-anilinodecan-1-ol
CID 10955954
N-nonadecylaniline
CID 54509054

Frequently Asked Questions

What is the IUPAC name of N-[3-(10-bromophenanthren-9-yl)propyl]aniline?
The IUPAC name of N-[3-(10-bromophenanthren-9-yl)propyl]aniline (CID 10000449) is N-[3-(10-bromophenanthren-9-yl)propyl]aniline.
What is the SMILES notation for N-[3-(10-bromophenanthren-9-yl)propyl]aniline?
The canonical SMILES for N-[3-(10-bromophenanthren-9-yl)propyl]aniline is Brc1c(CCCNc2ccccc2)c2ccccc2c2ccccc12.
What is the InChIKey of N-[3-(10-bromophenanthren-9-yl)propyl]aniline?
The InChIKey is NVWXBYDLPFRLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN/c24-23-21-14-7-6-13-19(21)18-11-4-5-12-20(18)22(23)15-8-16-25-17-9-2-1-3-10-17/h1-7,9-14,25H,8,15-16H2.
What are the key properties of N-[3-(10-bromophenanthren-9-yl)propyl]aniline?
N-[3-(10-bromophenanthren-9-yl)propyl]aniline has a molecular weight of 390.32 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(10-bromophenanthren-9-yl)propyl]aniline is sourced from PubChem (CID 10000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).