N-(3,3-dimethylbutyl)-4-pentylaniline

C17H29N — CID 63421581

IUPACN-(3,3-dimethylbutyl)-4-pentylaniline
SMILESCCCCCc1ccc(NCCC(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17(2,3)4/h9-12,18H,5-8,13-14H2,1-4H3
InChIKeyFSCMBAAONISOJL-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.27
Rot. Bonds7

About N-(3,3-dimethylbutyl)-4-pentylaniline

N-(3,3-dimethylbutyl)-4-pentylaniline (PubChem CID 63421581) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-pentylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-pentylaniline
PubChem CID63421581
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN-(3,3-dimethylbutyl)-4-pentylaniline
SMILESCCCCCc1ccc(NCCC(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17(2,3)4/h9-12,18H,5-8,13-14H2,1-4H3
InChIKeyFSCMBAAONISOJL-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-4-pentylaniline
CID 63421535
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918
4-butyl-N-(3-methoxy-3-methylbutyl)aniline
CID 103033140
N-ethyl-4-nonylaniline
CID 154108619
N-(3-methylsulfanylpropyl)-4-pentylaniline
CID 29286624
4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
CID 65025573
4-(2-chloroethyl)-N-pentylaniline
CID 65023933
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
N-(2-butoxyethyl)-4-butylaniline
CID 63489745
5-(4-butylanilino)pentan-1-ol
CID 62228069

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-pentylaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-4-pentylaniline (CID 63421581) is N-(3,3-dimethylbutyl)-4-pentylaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-pentylaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-pentylaniline is CCCCCc1ccc(NCCC(C)(C)C)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-pentylaniline?
The InChIKey is FSCMBAAONISOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17(2,3)4/h9-12,18H,5-8,13-14H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-4-pentylaniline?
N-(3,3-dimethylbutyl)-4-pentylaniline has a molecular weight of 247.43 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-pentylaniline is sourced from PubChem (CID 63421581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).