3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine

C16H28N2O — CID 115200801

IUPAC3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine
SMILESCC(C)Oc1ccc(CCNCCC(C)(C)N)cc1
InChIInChI=1S/C16H28N2O/c1-13(2)19-15-7-5-14(6-8-15)9-11-18-12-10-16(3,4)17/h5-8,13,18H,9-12,17H2,1-4H3
InChIKeyOHERQMIZUVXEBE-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.73
Rot. Bonds8

About 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine

3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine (PubChem CID 115200801) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine
PubChem CID115200801
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine
SMILESCC(C)Oc1ccc(CCNCCC(C)(C)N)cc1
InChIInChI=1S/C16H28N2O/c1-13(2)19-15-7-5-14(6-8-15)9-11-18-12-10-16(3,4)17/h5-8,13,18H,9-12,17H2,1-4H3
InChIKeyOHERQMIZUVXEBE-UHFFFAOYSA-N
XLogP2.73
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,4-diamine
CID 115203390
3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol
CID 115225125
2-[[2-(4-propan-2-yloxyphenyl)ethylamino]methyl]butan-1-ol
CID 115251014
2-[2-(4-propan-2-yloxyphenyl)ethylamino]acetamide
CID 115260110
2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butan-1-amine
CID 65300788
4-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]phenol
CID 61236557
2-methyl-1-(4-propan-2-yloxyphenyl)sulfanylpropan-2-amine
CID 117032627
N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
4-methyl-1-(4-propan-2-yloxyphenyl)pentane-1,4-diamine
CID 116934759
N-[3,3-dimethyl-5-(4-propan-2-yloxyphenyl)pentyl]cyclopropanamine
CID 65304298
3-methyl-5-(4-propan-2-yloxyphenyl)-N-propylpentan-1-amine
CID 65304249
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine (CID 115200801) is 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine is CC(C)Oc1ccc(CCNCCC(C)(C)N)cc1.
What is the InChIKey of 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine?
The InChIKey is OHERQMIZUVXEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13(2)19-15-7-5-14(6-8-15)9-11-18-12-10-16(3,4)17/h5-8,13,18H,9-12,17H2,1-4H3.
What are the key properties of 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine?
3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine is sourced from PubChem (CID 115200801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).