N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine

C17H27NO — CID 114471398

IUPACN-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
SMILESC=C(C)CCOc1c(C)cc(CNCCC)cc1C
InChIInChI=1S/C17H27NO/c1-6-8-18-12-16-10-14(4)17(15(5)11-16)19-9-7-13(2)3/h10-11,18H,2,6-9,12H2,1,3-5H3
InChIKeyDDAUBNZBKDQNJU-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.15
Rot. Bonds8

About N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine (PubChem CID 114471398) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
PubChem CID114471398
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
SMILESC=C(C)CCOc1c(C)cc(CNCCC)cc1C
InChIInChI=1S/C17H27NO/c1-6-8-18-12-16-10-14(4)17(15(5)11-16)19-9-7-13(2)3/h10-11,18H,2,6-9,12H2,1,3-5H3
InChIKeyDDAUBNZBKDQNJU-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318
N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 60879502
N-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339
[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471375
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114491559
N-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine (CID 114471398) is N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine is C=C(C)CCOc1c(C)cc(CNCCC)cc1C.
What is the InChIKey of N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine?
The InChIKey is DDAUBNZBKDQNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-8-18-12-16-10-14(4)17(15(5)11-16)19-9-7-13(2)3/h10-11,18H,2,6-9,12H2,1,3-5H3.
What are the key properties of N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114471398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).