2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine

C18H31NO — CID 79626902

IUPAC2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
SMILESCC(C)CNCC(C)(C)COCCCc1ccccc1
InChIInChI=1S/C18H31NO/c1-16(2)13-19-14-18(3,4)15-20-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,16,19H,8,11-15H2,1-4H3
InChIKeyHXIWUPNYJITVBY-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.91
Rot. Bonds10

About 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine

2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine (PubChem CID 79626902) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
PubChem CID79626902
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
SMILESCC(C)CNCC(C)(C)COCCCc1ccccc1
InChIInChI=1S/C18H31NO/c1-16(2)13-19-14-18(3,4)15-20-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,16,19H,8,11-15H2,1-4H3
InChIKeyHXIWUPNYJITVBY-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,2-dimethyl-3-(3-phenylpropoxy)propan-1-amine
CID 79626256
N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
CID 115925386
2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride
CID 64999671
3-[3-(benzylamino)-2,2-dimethylpropoxy]propan-1-ol
CID 106938875
N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine
CID 104648302
3-(2-cyclopropylethoxy)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 106205944
2,2-dimethyl-N-(2-methylpropyl)-3-(2-propan-2-yloxyethoxy)propan-1-amine
CID 79621624
2-methyl-1-(2-methylpropylamino)-4-phenylbutan-2-ol
CID 62774344
2-tert-butyl-N-(2-methylpropyl)-5-phenylpentan-1-amine
CID 83139154
CID 177239843
CID 177239843
N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62585001
CID 177239842
CID 177239842

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine?
The IUPAC name of 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine (CID 79626902) is 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine is CC(C)CNCC(C)(C)COCCCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine?
The InChIKey is HXIWUPNYJITVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-16(2)13-19-14-18(3,4)15-20-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,16,19H,8,11-15H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine?
2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine is sourced from PubChem (CID 79626902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).