N-butyl-4-(4-ethylpiperazin-1-yl)aniline

C16H27N3 — CID 112721980

IUPACN-butyl-4-(4-ethylpiperazin-1-yl)aniline
SMILESCCCCNc1ccc(N2CCN(CC)CC2)cc1
InChIInChI=1S/C16H27N3/c1-3-5-10-17-15-6-8-16(9-7-15)19-13-11-18(4-2)12-14-19/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyXPRHVQRBFAVCQC-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.04
Rot. Bonds6

About N-butyl-4-(4-ethylpiperazin-1-yl)aniline

N-butyl-4-(4-ethylpiperazin-1-yl)aniline (PubChem CID 112721980) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-butyl-4-(4-ethylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-butyl-4-(4-ethylpiperazin-1-yl)aniline
PubChem CID112721980
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-butyl-4-(4-ethylpiperazin-1-yl)aniline
SMILESCCCCNc1ccc(N2CCN(CC)CC2)cc1
InChIInChI=1S/C16H27N3/c1-3-5-10-17-15-6-8-16(9-7-15)19-13-11-18(4-2)12-14-19/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyXPRHVQRBFAVCQC-UHFFFAOYSA-N
XLogP3.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-ethylpiperazin-1-yl)anilino]pentan-1-ol
CID 112721979
N-butyl-4-morpholin-4-ylaniline
CID 28675754
4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline
CID 112722012
N-hexyl-4-pyrrolidin-1-ylaniline
CID 43228680
4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252
N-heptyl-4-piperidin-1-ylaniline
CID 43715656
N-(cyclopropylmethyl)-4-(4-ethylpiperazin-1-yl)aniline
CID 112721998
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
CID 112721270
N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline
CID 112721256
sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
CID 163265369
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-fluoroaniline
CID 62575931

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-ethylpiperazin-1-yl)aniline?
The IUPAC name of N-butyl-4-(4-ethylpiperazin-1-yl)aniline (CID 112721980) is N-butyl-4-(4-ethylpiperazin-1-yl)aniline.
What is the SMILES notation for N-butyl-4-(4-ethylpiperazin-1-yl)aniline?
The canonical SMILES for N-butyl-4-(4-ethylpiperazin-1-yl)aniline is CCCCNc1ccc(N2CCN(CC)CC2)cc1.
What is the InChIKey of N-butyl-4-(4-ethylpiperazin-1-yl)aniline?
The InChIKey is XPRHVQRBFAVCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-5-10-17-15-6-8-16(9-7-15)19-13-11-18(4-2)12-14-19/h6-9,17H,3-5,10-14H2,1-2H3.
What are the key properties of N-butyl-4-(4-ethylpiperazin-1-yl)aniline?
N-butyl-4-(4-ethylpiperazin-1-yl)aniline has a molecular weight of 261.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-ethylpiperazin-1-yl)aniline is sourced from PubChem (CID 112721980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).