N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide

C17H26N2OS — CID 83136533

IUPACN-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide
SMILESCC(C)N(Cc1ccccc1N)C(=O)CC1CCSCC1
InChIInChI=1S/C17H26N2OS/c1-13(2)19(12-15-5-3-4-6-16(15)18)17(20)11-14-7-9-21-10-8-14/h3-6,13-14H,7-12,18H2,1-2H3
InChIKeyMQBMVXCKDNJYMI-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.54
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide

N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide (PubChem CID 83136533) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide
PubChem CID83136533
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide
SMILESCC(C)N(Cc1ccccc1N)C(=O)CC1CCSCC1
InChIInChI=1S/C17H26N2OS/c1-13(2)19(12-15-5-3-4-6-16(15)18)17(20)11-14-7-9-21-10-8-14/h3-6,13-14H,7-12,18H2,1-2H3
InChIKeyMQBMVXCKDNJYMI-UHFFFAOYSA-N
XLogP3.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
N-[(2-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384061
1-[(2-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700033
N-[(2-aminophenyl)methyl]-3,4,4-trimethyl-N-propan-2-ylpentanamide
CID 63833559
2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-cyclopropyl-N-ethylacetamide
CID 61488701
3-(2-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylpropanamide
CID 55000467
N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yloxolane-2-carboxamide
CID 81324279
N-(3-chloropropyl)-N-propan-2-yl-2-(thian-4-yl)acetamide
CID 83138254
N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205556
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide
CID 82707409
N-[(2-aminophenyl)methyl]-3-(2,2-difluoroethoxy)-N-propan-2-ylpropanamide
CID 103205555
N-[(2-aminophenyl)methyl]-2-bromo-N-propan-2-ylbenzamide
CID 43460393

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide (CID 83136533) is N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide is CC(C)N(Cc1ccccc1N)C(=O)CC1CCSCC1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide?
The InChIKey is MQBMVXCKDNJYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13(2)19(12-15-5-3-4-6-16(15)18)17(20)11-14-7-9-21-10-8-14/h3-6,13-14H,7-12,18H2,1-2H3.
What are the key properties of N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide?
N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide has a molecular weight of 306.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-N-propan-2-yl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83136533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).