4-(3-methylpiperazin-1-yl)aniline

C11H17N3 — CID 23287543

IUPAC4-(3-methylpiperazin-1-yl)aniline
SMILESCC1CN(c2ccc(N)cc2)CCN1
InChIInChI=1S/C11H17N3/c1-9-8-14(7-6-13-9)11-4-2-10(12)3-5-11/h2-5,9,13H,6-8,12H2,1H3
InChIKeyDJVJJFDZNRYSHR-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.07
Rot. Bonds1

About 4-(3-methylpiperazin-1-yl)aniline

4-(3-methylpiperazin-1-yl)aniline (PubChem CID 23287543) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 4-(3-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name4-(3-methylpiperazin-1-yl)aniline
PubChem CID23287543
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name4-(3-methylpiperazin-1-yl)aniline
SMILESCC1CN(c2ccc(N)cc2)CCN1
InChIInChI=1S/C11H17N3/c1-9-8-14(7-6-13-9)11-4-2-10(12)3-5-11/h2-5,9,13H,6-8,12H2,1H3
InChIKeyDJVJJFDZNRYSHR-UHFFFAOYSA-N
XLogP1.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-3-methylpiperazin-1-yl]pyridin-2-amine
CID 141318309
(3R)-3-methyl-1-(4-phenylphenyl)piperazine
CID 58223220
2-fluoro-4-[(3R)-3-methylpiperazin-1-yl]aniline
CID 174945496
(3S)-3-methyl-1-(4-prop-1-en-2-ylphenyl)piperazine
CID 139425716
4-(3-methylpiperazin-1-yl)benzenesulfonic acid
CID 22147067
(3R)-1-(4-cyclohexylphenyl)-3-methylpiperazine
CID 11543442
1-[4-(difluoromethoxy)phenyl]-3-methylpiperazine
CID 64925028
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670311
N,N-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
CID 94450668
3-methyl-1-naphthalen-2-ylpiperazine
CID 55104948
1-(4-fluoro-3-methylphenyl)-3-methylpiperazine
CID 62669735

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperazin-1-yl)aniline?
The IUPAC name of 4-(3-methylpiperazin-1-yl)aniline (CID 23287543) is 4-(3-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 4-(3-methylpiperazin-1-yl)aniline?
The canonical SMILES for 4-(3-methylpiperazin-1-yl)aniline is CC1CN(c2ccc(N)cc2)CCN1.
What is the InChIKey of 4-(3-methylpiperazin-1-yl)aniline?
The InChIKey is DJVJJFDZNRYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-9-8-14(7-6-13-9)11-4-2-10(12)3-5-11/h2-5,9,13H,6-8,12H2,1H3.
What are the key properties of 4-(3-methylpiperazin-1-yl)aniline?
4-(3-methylpiperazin-1-yl)aniline has a molecular weight of 191.28 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 23287543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).