4-tert-butyl-N-octan-2-ylaniline

C18H31N — CID 43129735

IUPAC4-tert-butyl-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31N/c1-6-7-8-9-10-15(2)19-17-13-11-16(12-14-17)18(3,4)5/h11-15,19H,6-10H2,1-5H3
InChIKeyWOVIIJXCLOYONU-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.75
Rot. Bonds7

About 4-tert-butyl-N-octan-2-ylaniline

4-tert-butyl-N-octan-2-ylaniline (PubChem CID 43129735) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 4-tert-butyl-N-octan-2-ylaniline.

Molecular Properties

Compound Name4-tert-butyl-N-octan-2-ylaniline
PubChem CID43129735
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name4-tert-butyl-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31N/c1-6-7-8-9-10-15(2)19-17-13-11-16(12-14-17)18(3,4)5/h11-15,19H,6-10H2,1-5H3
InChIKeyWOVIIJXCLOYONU-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.75
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

1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2-methyl-2-[4-(nonan-2-ylamino)phenyl]propanenitrile
CID 43674379
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
4-nitro-N-nonan-2-ylaniline
CID 43719788
1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea
CID 19832459
1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine
CID 98160577
4-[(dimethylamino)methyl]-N-heptan-2-ylaniline
CID 43747151
N-octan-2-yl-4-propylsulfonylaniline
CID 63541969
N-ethyl-4-(heptan-2-ylamino)benzamide
CID 43728460
N-hexan-2-yl-4-propan-2-ylaniline
CID 43760569

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-octan-2-ylaniline?
The IUPAC name of 4-tert-butyl-N-octan-2-ylaniline (CID 43129735) is 4-tert-butyl-N-octan-2-ylaniline.
What is the SMILES notation for 4-tert-butyl-N-octan-2-ylaniline?
The canonical SMILES for 4-tert-butyl-N-octan-2-ylaniline is CCCCCCC(C)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-octan-2-ylaniline?
The InChIKey is WOVIIJXCLOYONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-6-7-8-9-10-15(2)19-17-13-11-16(12-14-17)18(3,4)5/h11-15,19H,6-10H2,1-5H3.
What are the key properties of 4-tert-butyl-N-octan-2-ylaniline?
4-tert-butyl-N-octan-2-ylaniline has a molecular weight of 261.45 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-octan-2-ylaniline is sourced from PubChem (CID 43129735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).