N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine

C15H21NO — CID 107234261

IUPACN-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(COC)cc1
InChIInChI=1S/C15H21NO/c1-4-6-15(5-2)16-11-13-7-9-14(10-8-13)12-17-3/h2,7-10,15-16H,4,6,11-12H2,1,3H3
InChIKeyMBCMQNDHYWWXEN-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.72
Rot. Bonds7

About N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine

N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine (PubChem CID 107234261) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
PubChem CID107234261
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(COC)cc1
InChIInChI=1S/C15H21NO/c1-4-6-15(5-2)16-11-13-7-9-14(10-8-13)12-17-3/h2,7-10,15-16H,4,6,11-12H2,1,3H3
InChIKeyMBCMQNDHYWWXEN-UHFFFAOYSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
N-(furan-3-ylmethyl)hex-1-yn-3-amine
CID 106226947
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227055
N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine
CID 107234255
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
CID 114160795
N-[(4-propoxyphenyl)methyl]pent-1-yn-3-amine
CID 106225407
N-[(1-methylpyrazol-4-yl)methyl]hex-1-yn-3-amine
CID 107234285
2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
CID 114160914
N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226851

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine?
The IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine (CID 107234261) is N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccc(COC)cc1.
What is the InChIKey of N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine?
The InChIKey is MBCMQNDHYWWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-6-15(5-2)16-11-13-7-9-14(10-8-13)12-17-3/h2,7-10,15-16H,4,6,11-12H2,1,3H3.
What are the key properties of N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine?
N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine has a molecular weight of 231.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine is sourced from PubChem (CID 107234261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).