N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine

C18H27NOS — CID 114522013

IUPACN-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC2CC2)c1)C1CCCCS1
InChIInChI=1S/C18H27NOS/c1-2-11-19-18(17-8-3-4-12-21-17)14-6-5-7-16(13-14)20-15-9-10-15/h5-7,13,15,17-19H,2-4,8-12H2,1H3
InChIKeyDHSJEYHSUYEHMJ-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.55
Rot. Bonds7

About N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine

N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 114522013) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID114522013
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC2CC2)c1)C1CCCCS1
InChIInChI=1S/C18H27NOS/c1-2-11-19-18(17-8-3-4-12-21-17)14-6-5-7-16(13-14)20-15-9-10-15/h5-7,13,15,17-19H,2-4,8-12H2,1H3
InChIKeyDHSJEYHSUYEHMJ-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-cyclopropyloxyphenyl)-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107191379
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626433
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
1-(3-cyclopropyloxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 114521578
1-(3-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626476
N-[1-(3-cyclopropyloxyphenyl)-2-ethoxyethyl]propan-1-amine
CID 114521822
N-[(3-cyclopropyloxyphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105051921
1-(3-cyclopropyloxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 114521871
N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
1-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 114521599
N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
CID 104542771

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine (CID 114522013) is N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(OC2CC2)c1)C1CCCCS1.
What is the InChIKey of N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is DHSJEYHSUYEHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-2-11-19-18(17-8-3-4-12-21-17)14-6-5-7-16(13-14)20-15-9-10-15/h5-7,13,15,17-19H,2-4,8-12H2,1H3.
What are the key properties of N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114522013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).