4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline

C16H28N2 — CID 55005473

IUPAC4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline
SMILESCCCCN(c1ccc(C(C)N)cc1)C(C)CC
InChIInChI=1S/C16H28N2/c1-5-7-12-18(13(3)6-2)16-10-8-15(9-11-16)14(4)17/h8-11,13-14H,5-7,12,17H2,1-4H3
InChIKeyHKZNXYZWPGWRHK-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.11
Rot. Bonds7

About 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline

4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline (PubChem CID 55005473) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline
PubChem CID55005473
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline
SMILESCCCCN(c1ccc(C(C)N)cc1)C(C)CC
InChIInChI=1S/C16H28N2/c1-5-7-12-18(13(3)6-2)16-10-8-15(9-11-16)14(4)17/h8-11,13-14H,5-7,12,17H2,1-4H3
InChIKeyHKZNXYZWPGWRHK-UHFFFAOYSA-N
XLogP4.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-aminoethyl]-N-butan-2-yl-N-ethylaniline
CID 63368258
4-(2-aminopropyl)-N-butan-2-yl-N-butylaniline
CID 55235076
4-(2-aminobutyl)-N-butan-2-yl-N-butylaniline
CID 63816392
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
4-[(1S)-1-aminoethyl]-N-butyl-N-phenylaniline
CID 78996712
4-[(1R)-1-aminoethyl]-N-ethyl-N-propan-2-ylaniline
CID 78936154
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
N'-butan-2-yl-N'-(4-methylphenyl)propane-1,3-diamine
CID 43136067
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005527
4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline
CID 55038784
4-(1-aminoethyl)-N-ethyl-N-propylaniline
CID 43268863
4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 78935497

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline?
The IUPAC name of 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline (CID 55005473) is 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline.
What is the SMILES notation for 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline?
The canonical SMILES for 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline is CCCCN(c1ccc(C(C)N)cc1)C(C)CC.
What is the InChIKey of 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline?
The InChIKey is HKZNXYZWPGWRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-7-12-18(13(3)6-2)16-10-8-15(9-11-16)14(4)17/h8-11,13-14H,5-7,12,17H2,1-4H3.
What are the key properties of 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline?
4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline has a molecular weight of 248.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline is sourced from PubChem (CID 55005473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).