N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine

C16H23NO — CID 113256054

IUPACN-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H23NO/c1-4-5-6-7-12-17-13-15-8-10-16(11-9-15)18-14(2)3/h1,8-11,14,17H,5-7,12-13H2,2-3H3
InChIKeyWRXDYRFEBWKUGI-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.37
Rot. Bonds8

About N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine

N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine (PubChem CID 113256054) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
PubChem CID113256054
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H23NO/c1-4-5-6-7-12-17-13-15-8-10-16(11-9-15)18-14(2)3/h1,8-11,14,17H,5-7,12-13H2,2-3H3
InChIKeyWRXDYRFEBWKUGI-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
N-[(4-propan-2-yloxyphenyl)methyl]-N',N'-dipropylethane-1,2-diamine
CID 54809733
N-(2-methoxyethyl)-N'-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54810062
N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
CID 114415274
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264
2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 54932029
4-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]phenol
CID 61236557
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]phenol
CID 115581451
N'-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54807029
N-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]acetamide
CID 43770338

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine (CID 113256054) is N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1ccc(OC(C)C)cc1.
What is the InChIKey of N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine?
The InChIKey is WRXDYRFEBWKUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-5-6-7-12-17-13-15-8-10-16(11-9-15)18-14(2)3/h1,8-11,14,17H,5-7,12-13H2,2-3H3.
What are the key properties of N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine?
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine has a molecular weight of 245.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 113256054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).