N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline

C17H29N3 — CID 112721064

IUPACN-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(NCC(C)(C)C)cc2)CC1
InChIInChI=1S/C17H29N3/c1-17(2,3)14-18-16-7-5-15(6-8-16)13-20-11-9-19(4)10-12-20/h5-8,18H,9-14H2,1-4H3
InChIKeyMCXBPWWQJHSIMN-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.89
Rot. Bonds4

About N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline

N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 112721064) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID112721064
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(NCC(C)(C)C)cc2)CC1
InChIInChI=1S/C17H29N3/c1-17(2,3)14-18-16-7-5-15(6-8-16)13-20-11-9-19(4)10-12-20/h5-8,18H,9-14H2,1-4H3
InChIKeyMCXBPWWQJHSIMN-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721076
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
2,2,2-trichloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743657
4-[(4-methylpiperazin-1-yl)methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 112721063
4-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 112721039
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
1-methyl-4-[[4-[(E)-prop-1-enyl]phenyl]methyl]piperazine
CID 20736265
1-methyl-4-[[4-(2-methylpentan-2-yl)phenyl]methyl]piperazine
CID 143453257
1-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-amine
CID 43684534
1-benzyl-4-methylpiperazine;methanamine
CID 174694163

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline (CID 112721064) is N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline is CN1CCN(Cc2ccc(NCC(C)(C)C)cc2)CC1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is MCXBPWWQJHSIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-17(2,3)14-18-16-7-5-15(6-8-16)13-20-11-9-19(4)10-12-20/h5-8,18H,9-14H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 275.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 112721064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).