N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline

C16H27N3O — CID 82888943

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCCN2CCN(C)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-3-14-20-16-6-4-15(5-7-16)17-8-9-19-12-10-18(2)11-13-19/h4-7,17H,3,8-14H2,1-2H3
InChIKeyMTTJNFWKXNACCT-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.13
Rot. Bonds7

About N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline

N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline (PubChem CID 82888943) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
PubChem CID82888943
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCCN2CCN(C)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-3-14-20-16-6-4-15(5-7-16)17-8-9-19-12-10-18(2)11-13-19/h4-7,17H,3,8-14H2,1-2H3
InChIKeyMTTJNFWKXNACCT-UHFFFAOYSA-N
XLogP2.13
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
CID 54807391
4-(3-methylbutoxy)-N-(2-piperidin-1-ylethyl)aniline
CID 54807041
1-[2-(4-propoxyanilino)ethyl]pyridin-2-one
CID 82897210
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
N-(2-methylsulfonylethyl)-4-propoxyaniline
CID 62327463
4-butoxy-N-butylaniline
CID 15112153
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-but-3-ynyl-4-propoxyaniline
CID 63655083

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline (CID 82888943) is N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline is CCCOc1ccc(NCCN2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline?
The InChIKey is MTTJNFWKXNACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-14-20-16-6-4-15(5-7-16)17-8-9-19-12-10-18(2)11-13-19/h4-7,17H,3,8-14H2,1-2H3.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline?
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline has a molecular weight of 277.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline is sourced from PubChem (CID 82888943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).