N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine

C17H29NO — CID 112610090

IUPACN-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cccc(CNC(C)C)c1OCCC(C)(C)C
InChIInChI=1S/C17H29NO/c1-13(2)18-12-15-9-7-8-14(3)16(15)19-11-10-17(4,5)6/h7-9,13,18H,10-12H2,1-6H3
InChIKeyBLBIRLNKUMKBBB-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.31
Rot. Bonds6

About N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine

N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine (PubChem CID 112610090) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
PubChem CID112610090
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC NameN-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cccc(CNC(C)C)c1OCCC(C)(C)C
InChIInChI=1S/C17H29NO/c1-13(2)18-12-15-9-7-8-14(3)16(15)19-11-10-17(4,5)6/h7-9,13,18H,10-12H2,1-6H3
InChIKeyBLBIRLNKUMKBBB-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
N-[[2-(methoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610137
1-methoxy-3-[2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 112610151
1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine
CID 114209330
N-[[2-[(2-chlorophenyl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954081
N-[(2-but-3-en-2-yloxy-3-methylphenyl)methyl]propan-2-amine
CID 112610107
N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954077
N-ethyl-2-[2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 112610064
N-[[2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 116520893
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954092
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
N-[(3-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 43472048

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine (CID 112610090) is N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine is Cc1cccc(CNC(C)C)c1OCCC(C)(C)C.
What is the InChIKey of N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine?
The InChIKey is BLBIRLNKUMKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-13(2)18-12-15-9-7-8-14(3)16(15)19-11-10-17(4,5)6/h7-9,13,18H,10-12H2,1-6H3.
What are the key properties of N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine?
N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine has a molecular weight of 263.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 112610090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).