N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline

C17H28N2O — CID 102975712

IUPACN-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline
SMILESCOC(C)(C)CCNc1ccccc1CN1CCCC1
InChIInChI=1S/C17H28N2O/c1-17(2,20-3)10-11-18-16-9-5-4-8-15(16)14-19-12-6-7-13-19/h4-5,8-9,18H,6-7,10-14H2,1-3H3
InChIKeyHTYQITDTCFTWEU-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.51
Rot. Bonds7

About N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline

N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 102975712) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline
PubChem CID102975712
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline
SMILESCOC(C)(C)CCNc1ccccc1CN1CCCC1
InChIInChI=1S/C17H28N2O/c1-17(2,20-3)10-11-18-16-9-5-4-8-15(16)14-19-12-6-7-13-19/h4-5,8-9,18H,6-7,10-14H2,1-3H3
InChIKeyHTYQITDTCFTWEU-UHFFFAOYSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
CID 103037176
N-phenyl-2-(piperidin-1-ylmethyl)aniline
CID 162401807
4,4,4-trifluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131911207
2-amino-2-ethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79814004
methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294336
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338
N-[(3-ethylimidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)aniline
CID 66133608
dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
CID 168566366
2,2-dimethyl-3-[2-(pyrrolidin-1-ylmethyl)anilino]cyclobutan-1-ol
CID 115972290
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55070158
N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102975645
2-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 11437461

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline (CID 102975712) is N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline is COC(C)(C)CCNc1ccccc1CN1CCCC1.
What is the InChIKey of N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is HTYQITDTCFTWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-17(2,20-3)10-11-18-16-9-5-4-8-15(16)14-19-12-6-7-13-19/h4-5,8-9,18H,6-7,10-14H2,1-3H3.
What are the key properties of N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline?
N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 276.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 102975712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).