[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine

C16H27N3O — CID 82037299

IUPAC[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
SMILESCC(CCN1CCN(C)CC1)Oc1cccc(CN)c1
InChIInChI=1S/C16H27N3O/c1-14(6-7-19-10-8-18(2)9-11-19)20-16-5-3-4-15(12-16)13-17/h3-5,12,14H,6-11,13,17H2,1-2H3
InChIKeyZHYRIBMDIHGOFM-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.55
Rot. Bonds6

About [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine

[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine (PubChem CID 82037299) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
PubChem CID82037299
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
SMILESCC(CCN1CCN(C)CC1)Oc1cccc(CN)c1
InChIInChI=1S/C16H27N3O/c1-14(6-7-19-10-8-18(2)9-11-19)20-16-5-3-4-15(12-16)13-17/h3-5,12,14H,6-11,13,17H2,1-2H3
InChIKeyZHYRIBMDIHGOFM-UHFFFAOYSA-N
XLogP1.55
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82036988
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
3-[3-(aminomethyl)phenoxy]-N,N-diethylbutan-1-amine
CID 82037287
N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82037176
3-[3-(aminomethyl)phenoxy]butanenitrile
CID 106485040
1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride
CID 2994067
3-(aminomethyl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889710
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
2-(3-pentan-2-yloxyphenyl)ethanamine
CID 107885455
[3-(2-piperazin-1-ylethoxy)phenyl]methanamine
CID 143132043
4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82037680
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine?
The IUPAC name of [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine (CID 82037299) is [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine.
What is the SMILES notation for [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine?
The canonical SMILES for [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine is CC(CCN1CCN(C)CC1)Oc1cccc(CN)c1.
What is the InChIKey of [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine?
The InChIKey is ZHYRIBMDIHGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14(6-7-19-10-8-18(2)9-11-19)20-16-5-3-4-15(12-16)13-17/h3-5,12,14H,6-11,13,17H2,1-2H3.
What are the key properties of [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine?
[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine has a molecular weight of 277.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine is sourced from PubChem (CID 82037299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).